GENERAL INFO

Title: 000081838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -555.205569194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3439 0.0632 -1.8452 3.8198

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1234 -73.6186 -72.4648 -8.4923 -1.1764 -1.5868

JOB |

Energies

Energy Value Units
SCF Done: -555.205541111 Eh
Zero-point correction 0.201223 Eh
Thermal correction to Energy 0.215379 Eh
Thermal correction to Enthalpy 0.216323 Eh
Thermal correction to Gibbs Free Energy 0.159812 Eh
Sum of electronic and zero-point Energies -555.004318 Eh
Sum of electronic and thermal Energies -554.990163 Eh
Sum of electronic and thermal Enthalpies -554.989218 Eh
Sum of electronic and thermal Free Energies -555.045729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3831 0.2682 1.7531 3.8197

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5496 -74.1267 -71.1149 8.4917 0.2320 -1.4298

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