GENERAL INFO

Title: 000008703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 1 O 1
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: -480.086419330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7755 -0.2083 -0.9676 3.9031

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9739 -59.7405 -72.0137 0.5814 -4.7068 0.0460

JOB |

Energies

Energy Value Units
SCF Done: -480.086421673 Eh
Zero-point correction 0.202402 Eh
Thermal correction to Energy 0.213639 Eh
Thermal correction to Enthalpy 0.214583 Eh
Thermal correction to Gibbs Free Energy 0.165264 Eh
Sum of electronic and zero-point Energies -479.884019 Eh
Sum of electronic and thermal Energies -479.872783 Eh
Sum of electronic and thermal Enthalpies -479.871839 Eh
Sum of electronic and thermal Free Energies -479.921157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7888 0.0795 0.9337 3.9030

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2520 -59.7189 -72.1494 -1.1614 4.1865 0.2886

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