GENERAL INFO

Title: 000151196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94547
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: -513.619875171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9831 -1.6562 -0.1402 5.2530

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0264 -62.8582 -65.8109 4.0808 1.3430 -2.0956

JOB |

Energies

Energy Value Units
SCF Done: -513.619886293 Eh
Zero-point correction 0.134396 Eh
Thermal correction to Energy 0.143824 Eh
Thermal correction to Enthalpy 0.144768 Eh
Thermal correction to Gibbs Free Energy 0.098611 Eh
Sum of electronic and zero-point Energies -513.485490 Eh
Sum of electronic and thermal Energies -513.476062 Eh
Sum of electronic and thermal Enthalpies -513.475118 Eh
Sum of electronic and thermal Free Energies -513.521275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9984 -1.6024 -0.2065 5.2531

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1216 -62.6672 -66.1207 4.1352 1.5699 -1.9571

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