GENERAL INFO

Title: trans-6-t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304825
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C6H7Cl2MoNO4
Calculation type: Geometry optimization Minimum
Method(s): UB3PW91
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1576.22534027 Eh

Spin

S^2

S**2 before annihilation = 2.0200

JOB |

Energies

Energy Value Units
SCF Done: -1576.22534027 Eh
Zero-point correction 0.134074 Eh
Thermal correction to Energy 0.150357 Eh
Thermal correction to Enthalpy 0.151302 Eh
Thermal correction to Gibbs Free Energy 0.087392 Eh
Sum of electronic and zero-point Energies -1576.091266 Eh
Sum of electronic and thermal Energies -1576.074983 Eh
Sum of electronic and thermal Enthalpies -1576.074039 Eh
Sum of electronic and thermal Free Energies -1576.137948 Eh

Spin

S^2

S**2 before annihilation = 2.0200

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1576.22534027 Eh

Energy Value Units
HF -1576.2253403 Eh

Spin

S^2

S**2 before annihilation = 2.0200

JOB |

Energies

Energy Value Units
SCF Done: -1576.22534027 Eh

Energy Value Units
HF -1576.2253403 Eh

Spin

S^2

S**2 before annihilation = 2.0200

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2097 1.1101 -2.7084 5.1273

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0333 -115.1424 -116.1613 3.3440 5.3603 -0.0335

JOB |

Energies

Energy Value Units
SCF Done: -1576.22534027 Eh

Energy Value Units
HF -1576.2253403 Eh

Spin

S^2

S**2 before annihilation = 2.0200

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2097 1.1101 -2.7084 5.1273

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0333 -115.1424 -116.1613 3.3440 5.3603 -0.0335

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