GENERAL INFO

Title: 000028793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -437.515074046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 2.5747 0.0001 2.5747

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9475 -45.5646 -51.9132 0.0007 -0.0009 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -437.515074047 Eh
Zero-point correction 0.120711 Eh
Thermal correction to Energy 0.129952 Eh
Thermal correction to Enthalpy 0.130897 Eh
Thermal correction to Gibbs Free Energy 0.085269 Eh
Sum of electronic and zero-point Energies -437.394363 Eh
Sum of electronic and thermal Energies -437.385122 Eh
Sum of electronic and thermal Enthalpies -437.384178 Eh
Sum of electronic and thermal Free Energies -437.429805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -2.5747 0.0001 2.5747

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9475 -45.8491 -51.9132 -0.0001 0.0009 0.0001

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