GENERAL INFO

Title: 000077962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53465
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: -437.479684202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9945 1.7587 -0.0001 2.0204

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5634 -52.8823 -54.9587 -5.1571 -0.0006 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -437.479682403 Eh
Zero-point correction 0.122052 Eh
Thermal correction to Energy 0.130454 Eh
Thermal correction to Enthalpy 0.131398 Eh
Thermal correction to Gibbs Free Energy 0.088341 Eh
Sum of electronic and zero-point Energies -437.357630 Eh
Sum of electronic and thermal Energies -437.349228 Eh
Sum of electronic and thermal Enthalpies -437.348284 Eh
Sum of electronic and thermal Free Energies -437.391341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0262 -1.7404 -0.0001 2.0204

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6524 -53.1204 -54.9586 -4.6839 0.0005 -0.0001

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