GENERAL INFO

Title: 000007172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3030
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: -555.209638914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7419 -1.4475 2.0637 4.5118

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0739 -67.0876 -73.0682 -7.5963 1.5757 -2.6305

JOB |

Energies

Energy Value Units
SCF Done: -555.209572039 Eh
Zero-point correction 0.205318 Eh
Thermal correction to Energy 0.217794 Eh
Thermal correction to Enthalpy 0.218738 Eh
Thermal correction to Gibbs Free Energy 0.165959 Eh
Sum of electronic and zero-point Energies -555.004255 Eh
Sum of electronic and thermal Energies -554.991778 Eh
Sum of electronic and thermal Enthalpies -554.990834 Eh
Sum of electronic and thermal Free Energies -555.043613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0258 -1.8082 0.9377 4.5117

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6941 -64.2601 -73.9298 -7.8510 -1.8856 1.0770

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