GENERAL INFO

Title: 000078106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53369
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: -555.191897877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6706 1.6840 0.0384 1.8131

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2471 -65.9415 -71.6970 -1.8842 -4.9501 0.6463

JOB |

Energies

Energy Value Units
SCF Done: -555.191898406 Eh
Zero-point correction 0.205121 Eh
Thermal correction to Energy 0.218158 Eh
Thermal correction to Enthalpy 0.219102 Eh
Thermal correction to Gibbs Free Energy 0.165991 Eh
Sum of electronic and zero-point Energies -554.986778 Eh
Sum of electronic and thermal Energies -554.973740 Eh
Sum of electronic and thermal Enthalpies -554.972796 Eh
Sum of electronic and thermal Free Energies -555.025907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4509 -1.7394 -0.2395 1.8128

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4783 -66.0809 -71.5661 1.8135 4.8379 1.9301

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