GENERAL INFO

Title: 000004876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -475.014153036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1171 0.0000 0.0240 13.1171

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1716 -63.7824 -63.9945 -0.0001 -0.0445 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -475.014153040 Eh
Zero-point correction 0.114570 Eh
Thermal correction to Energy 0.122957 Eh
Thermal correction to Enthalpy 0.123901 Eh
Thermal correction to Gibbs Free Energy 0.081034 Eh
Sum of electronic and zero-point Energies -474.899583 Eh
Sum of electronic and thermal Energies -474.891196 Eh
Sum of electronic and thermal Enthalpies -474.890252 Eh
Sum of electronic and thermal Free Energies -474.933119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.3030 0.0000 0.0189 13.3030

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1943 -63.7824 -63.9945 0.0000 -0.0337 -0.0004

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