GENERAL INFO

Title: 000151763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99217
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: -555.165812761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7429 -1.4475 -0.2983 1.6541

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0054 -64.7855 -73.7945 -5.3310 4.9040 0.0926

JOB |

Energies

Energy Value Units
SCF Done: -555.165801409 Eh
Zero-point correction 0.205071 Eh
Thermal correction to Energy 0.217960 Eh
Thermal correction to Enthalpy 0.218904 Eh
Thermal correction to Gibbs Free Energy 0.164247 Eh
Sum of electronic and zero-point Energies -554.960731 Eh
Sum of electronic and thermal Energies -554.947841 Eh
Sum of electronic and thermal Enthalpies -554.946897 Eh
Sum of electronic and thermal Free Energies -555.001555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7334 -1.4624 0.2443 1.6541

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6839 -64.8281 -74.0705 5.0705 4.5534 0.1222

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