GENERAL INFO

Title: 000162265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100286
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: -480.080188687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6548 -1.0810 0.5792 1.3902

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7661 -64.8631 -67.9603 -4.3682 -7.6441 -5.8077

JOB |

Energies

Energy Value Units
SCF Done: -480.080200697 Eh
Zero-point correction 0.202085 Eh
Thermal correction to Energy 0.213283 Eh
Thermal correction to Enthalpy 0.214227 Eh
Thermal correction to Gibbs Free Energy 0.165550 Eh
Sum of electronic and zero-point Energies -479.878115 Eh
Sum of electronic and thermal Energies -479.866918 Eh
Sum of electronic and thermal Enthalpies -479.865974 Eh
Sum of electronic and thermal Free Energies -479.914651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6895 1.0590 -0.5794 1.3902

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7646 -64.8217 -68.1255 4.5532 7.4563 -5.8353

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