GENERAL INFO

Title: 000026392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16984
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: -514.840598659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0353 4.1685 0.8410 4.3767

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7140 -65.4778 -67.3496 7.0366 3.5384 2.1745

JOB |

Energies

Energy Value Units
SCF Done: -514.840618761 Eh
Zero-point correction 0.156355 Eh
Thermal correction to Energy 0.166340 Eh
Thermal correction to Enthalpy 0.167284 Eh
Thermal correction to Gibbs Free Energy 0.121102 Eh
Sum of electronic and zero-point Energies -514.684263 Eh
Sum of electronic and thermal Energies -514.674279 Eh
Sum of electronic and thermal Enthalpies -514.673335 Eh
Sum of electronic and thermal Free Energies -514.719517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2256 4.2012 0.0292 4.3765

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7546 -63.9721 -68.3198 7.2843 0.1131 0.0205

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