GENERAL INFO

Title: 000075540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48981
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: -514.796356407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0352 1.4697 3.2464 4.1038

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8927 -55.8344 -69.8732 10.1079 7.3279 -2.1999

JOB |

Energies

Energy Value Units
SCF Done: -514.796371800 Eh
Zero-point correction 0.156338 Eh
Thermal correction to Energy 0.166716 Eh
Thermal correction to Enthalpy 0.167661 Eh
Thermal correction to Gibbs Free Energy 0.120101 Eh
Sum of electronic and zero-point Energies -514.640034 Eh
Sum of electronic and thermal Energies -514.629655 Eh
Sum of electronic and thermal Enthalpies -514.628711 Eh
Sum of electronic and thermal Free Energies -514.676271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1784 -1.6095 3.0829 4.1037

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6014 -57.2584 -67.7956 9.9232 -8.1668 1.6957

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