GENERAL INFO

Title: 000000978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 1 O 2
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: -475.575773999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9064 -1.3272 0.0003 5.0827

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2040 -54.6568 -62.2308 6.5297 0.0003 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -475.575777172 Eh
Zero-point correction 0.129033 Eh
Thermal correction to Energy 0.137810 Eh
Thermal correction to Enthalpy 0.138754 Eh
Thermal correction to Gibbs Free Energy 0.095351 Eh
Sum of electronic and zero-point Energies -475.446744 Eh
Sum of electronic and thermal Energies -475.437967 Eh
Sum of electronic and thermal Enthalpies -475.437023 Eh
Sum of electronic and thermal Free Energies -475.480426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8836 -1.4088 0.0003 5.0827

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8972 -54.9383 -62.2308 6.3895 0.0008 -0.0001

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