GENERAL INFO

Title: 000005147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2877
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: -475.557361230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8014 1.5304 3.0604 4.4222

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7105 -45.3600 -63.1763 10.6118 6.6532 -1.2666

JOB |

Energies

Energy Value Units
SCF Done: -475.557355229 Eh
Zero-point correction 0.128321 Eh
Thermal correction to Energy 0.137262 Eh
Thermal correction to Enthalpy 0.138206 Eh
Thermal correction to Gibbs Free Energy 0.094172 Eh
Sum of electronic and zero-point Energies -475.429034 Eh
Sum of electronic and thermal Energies -475.420093 Eh
Sum of electronic and thermal Enthalpies -475.419149 Eh
Sum of electronic and thermal Free Energies -475.463183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9078 -1.5893 -2.9282 4.4222

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9629 -46.7933 -61.6167 -10.8989 -7.1279 -0.3040

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