GENERAL INFO

Title: /92 92_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476016
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H17BNO2
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -506.412058841 Eh

Spin

S^2

S**2 before annihilation = 0.7528

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7968 -3.0083 1.5615 3.8362

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1159 -65.3364 -76.8426 8.6923 -13.9711 7.3116

JOB |

Energies

Energy Value Units
SCF Done: -506.412058841 Eh
Zero-point correction 0.241092 Eh
Thermal correction to Energy 0.255702 Eh
Thermal correction to Enthalpy 0.256647 Eh
Thermal correction to Gibbs Free Energy 0.197970 Eh
Sum of electronic and zero-point Energies -506.170966 Eh
Sum of electronic and thermal Energies -506.156356 Eh
Sum of electronic and thermal Enthalpies -506.155412 Eh
Sum of electronic and thermal Free Energies -506.214088 Eh

Spin

S^2

S**2 before annihilation = 0.7528

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7968 -3.0083 1.5615 3.8362

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1159 -65.3364 -76.8426 8.6923 -13.9711 7.3116

JOB |

Energies

Energy Value Units
SCF Done: -506.981276843 Eh

Energy Value Units
HF -506.9812768 Eh

Spin

S^2

S**2 before annihilation = 0.7530

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6917 -2.7724 1.3758 3.5272

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8686 -66.0531 -77.4205 8.5847 -13.8259 7.2375

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