GENERAL INFO

Title: 000003620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1826
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: -475.520739544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7808 2.7343 0.2604 10.1591

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9418 -47.6925 -62.8662 3.8409 0.6941 4.7219

JOB |

Energies

Energy Value Units
SCF Done: -475.520742955 Eh
Zero-point correction 0.127784 Eh
Thermal correction to Energy 0.136618 Eh
Thermal correction to Enthalpy 0.137562 Eh
Thermal correction to Gibbs Free Energy 0.093530 Eh
Sum of electronic and zero-point Energies -475.392959 Eh
Sum of electronic and thermal Energies -475.384125 Eh
Sum of electronic and thermal Enthalpies -475.383181 Eh
Sum of electronic and thermal Free Energies -475.427213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7292 2.9110 0.2741 10.1591

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2461 -48.7142 -62.3209 4.6185 0.8040 5.5142

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