GENERAL INFO

Title: /24 24_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474403
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C33H31B2N4O
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: -1618.46981000 Eh

Spin

S^2

S**2 before annihilation = 0.7770

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5600 0.4203 2.1812 2.7144

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.4331 -221.7262 -234.1270 -1.4626 -3.3424 1.8433

JOB |

Energies

Energy Value Units
SCF Done: -1618.46981000 Eh
Zero-point correction 0.576867 Eh
Thermal correction to Energy 0.610985 Eh
Thermal correction to Enthalpy 0.611929 Eh
Thermal correction to Gibbs Free Energy 0.507017 Eh
Sum of electronic and zero-point Energies -1617.892943 Eh
Sum of electronic and thermal Energies -1617.858825 Eh
Sum of electronic and thermal Enthalpies -1617.857881 Eh
Sum of electronic and thermal Free Energies -1617.962793 Eh

Spin

S^2

S**2 before annihilation = 0.7770

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5600 0.4203 2.1812 2.7144

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.4331 -221.7262 -234.1270 -1.4626 -3.3424 1.8433

JOB |

Energies

Energy Value Units
SCF Done: -1620.18341800 Eh

Energy Value Units
HF -1620.183418 Eh

Spin

S^2

S**2 before annihilation = 0.7771

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4638 0.4479 2.0017 2.5200

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.2852 -222.6523 -235.3116 -1.3423 -3.3004 2.1518

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