GENERAL INFO

Title: 000003866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -514.796303719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1168 -1.3621 -1.1146 2.0844

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4393 -66.2372 -61.0040 -1.8840 -0.7604 -1.2425

JOB |

Energies

Energy Value Units
SCF Done: -514.796320662 Eh
Zero-point correction 0.156315 Eh
Thermal correction to Energy 0.166489 Eh
Thermal correction to Enthalpy 0.167433 Eh
Thermal correction to Gibbs Free Energy 0.118706 Eh
Sum of electronic and zero-point Energies -514.640006 Eh
Sum of electronic and thermal Energies -514.629832 Eh
Sum of electronic and thermal Enthalpies -514.628888 Eh
Sum of electronic and thermal Free Energies -514.677614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1490 1.2264 1.2332 2.0845

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6711 -65.9139 -61.4948 1.4846 0.5514 -1.8502

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