GENERAL INFO

Title: 000007419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4432
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: -475.571555311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0023 -0.2139 0.0000 3.0099

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2038 -54.5801 -62.2636 -8.0544 0.0000 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -475.571532554 Eh
Zero-point correction 0.128872 Eh
Thermal correction to Energy 0.137710 Eh
Thermal correction to Enthalpy 0.138654 Eh
Thermal correction to Gibbs Free Energy 0.095070 Eh
Sum of electronic and zero-point Energies -475.442660 Eh
Sum of electronic and thermal Energies -475.433823 Eh
Sum of electronic and thermal Enthalpies -475.432878 Eh
Sum of electronic and thermal Free Energies -475.476463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9907 0.3388 0.0000 3.0099

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4191 -55.2100 -62.2634 7.3828 -0.0004 0.0007

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