GENERAL INFO

Title: 000136536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69525
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: -480.058339457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2318 -1.0528 -0.4043 1.1513

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7759 -57.3823 -70.4080 5.5291 0.4494 2.2475

JOB |

Energies

Energy Value Units
SCF Done: -480.058281073 Eh
Zero-point correction 0.201579 Eh
Thermal correction to Energy 0.212868 Eh
Thermal correction to Enthalpy 0.213812 Eh
Thermal correction to Gibbs Free Energy 0.165057 Eh
Sum of electronic and zero-point Energies -479.856702 Eh
Sum of electronic and thermal Energies -479.845413 Eh
Sum of electronic and thermal Enthalpies -479.844469 Eh
Sum of electronic and thermal Free Energies -479.893224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1084 -1.1112 0.2804 1.1511

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5899 -60.4963 -70.7118 -4.8374 -0.3838 -0.6337

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