GENERAL INFO

Title: 000200872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -634.733747968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9655 1.9898 2.6799 3.4746

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3179 -92.6313 -83.8204 4.0322 2.0016 -2.3004

JOB |

Energies

Energy Value Units
SCF Done: -634.733727235 Eh
Zero-point correction 0.273146 Eh
Thermal correction to Energy 0.286661 Eh
Thermal correction to Enthalpy 0.287605 Eh
Thermal correction to Gibbs Free Energy 0.233026 Eh
Sum of electronic and zero-point Energies -634.460581 Eh
Sum of electronic and thermal Energies -634.447066 Eh
Sum of electronic and thermal Enthalpies -634.446122 Eh
Sum of electronic and thermal Free Energies -634.500701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9150 -2.0788 2.6293 3.4745

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0233 -92.8295 -83.7770 3.8140 -1.6582 2.1061

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