GENERAL INFO

Title: 000186079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110694
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: -475.469581350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0706 -0.0006 -0.0333 6.0707

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3059 -54.0936 -59.4028 0.0027 0.3291 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -475.469581453 Eh
Zero-point correction 0.127009 Eh
Thermal correction to Energy 0.135047 Eh
Thermal correction to Enthalpy 0.135991 Eh
Thermal correction to Gibbs Free Energy 0.093613 Eh
Sum of electronic and zero-point Energies -475.342572 Eh
Sum of electronic and thermal Energies -475.334534 Eh
Sum of electronic and thermal Enthalpies -475.333590 Eh
Sum of electronic and thermal Free Energies -475.375968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0705 -0.0006 0.0573 6.0707

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4282 -54.0936 -59.4004 -0.0026 0.3045 -0.0001

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