GENERAL INFO

Title: 000040729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -513.554401178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4379 2.2857 -1.1278 3.5270

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7205 -61.3478 -71.5145 5.0154 -13.5898 1.4156

JOB |

Energies

Energy Value Units
SCF Done: -513.554380021 Eh
Zero-point correction 0.131507 Eh
Thermal correction to Energy 0.141664 Eh
Thermal correction to Enthalpy 0.142608 Eh
Thermal correction to Gibbs Free Energy 0.094848 Eh
Sum of electronic and zero-point Energies -513.422873 Eh
Sum of electronic and thermal Energies -513.412716 Eh
Sum of electronic and thermal Enthalpies -513.411772 Eh
Sum of electronic and thermal Free Energies -513.459532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1684 1.4467 -2.3763 3.5273

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8075 -62.4816 -70.7017 -5.4657 -13.6616 -2.8116

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