GENERAL INFO

Title: 000012169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6592
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: -475.529033188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2886 3.0556 -0.0063 3.8177

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3015 -52.3465 -62.4441 13.8574 -0.0082 0.0279

JOB |

Energies

Energy Value Units
SCF Done: -475.529033240 Eh
Zero-point correction 0.127715 Eh
Thermal correction to Energy 0.136779 Eh
Thermal correction to Enthalpy 0.137723 Eh
Thermal correction to Gibbs Free Energy 0.092843 Eh
Sum of electronic and zero-point Energies -475.401318 Eh
Sum of electronic and thermal Energies -475.392254 Eh
Sum of electronic and thermal Enthalpies -475.391310 Eh
Sum of electronic and thermal Free Energies -475.436190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2273 -3.1006 0.0023 3.8177

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3416 -53.1047 -62.4441 -13.5152 0.0055 0.0029

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