GENERAL INFO

Title: 000180780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 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: -481.190451431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6435 2.0634 -1.0535 2.8405

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4046 -66.9438 -66.1628 6.2065 -2.3598 3.7918

JOB |

Energies

Energy Value Units
SCF Done: -481.190436442 Eh
Zero-point correction 0.223824 Eh
Thermal correction to Energy 0.235859 Eh
Thermal correction to Enthalpy 0.236803 Eh
Thermal correction to Gibbs Free Energy 0.183995 Eh
Sum of electronic and zero-point Energies -480.966612 Eh
Sum of electronic and thermal Energies -480.954578 Eh
Sum of electronic and thermal Enthalpies -480.953634 Eh
Sum of electronic and thermal Free Energies -481.006441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6948 -2.0059 -1.0830 2.8406

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6492 -66.3908 -66.1715 6.3111 2.4312 -3.1417

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