GENERAL INFO

Title: 000066721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 N 1 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -974.109846919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0537 -3.0850 0.0233 3.7061

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6180 -107.3886 -135.6404 -14.3295 0.6376 -0.5673

JOB |

Energies

Energy Value Units
SCF Done: -974.109822522 Eh
Zero-point correction 0.286060 Eh
Thermal correction to Energy 0.304588 Eh
Thermal correction to Enthalpy 0.305532 Eh
Thermal correction to Gibbs Free Energy 0.238591 Eh
Sum of electronic and zero-point Energies -973.823762 Eh
Sum of electronic and thermal Energies -973.805235 Eh
Sum of electronic and thermal Enthalpies -973.804290 Eh
Sum of electronic and thermal Free Energies -973.871232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1053 3.0497 0.0425 3.7061

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5966 -107.8915 -135.6540 14.5738 0.0129 0.0450

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