GENERAL INFO

Title: 000035719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 O 2
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: -711.048471401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4512 -2.1651 0.6524 2.3058

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3837 -99.7164 -94.8423 -0.2100 3.9102 -0.3806

JOB |

Energies

Energy Value Units
SCF Done: -711.048439340 Eh
Zero-point correction 0.295370 Eh
Thermal correction to Energy 0.312831 Eh
Thermal correction to Enthalpy 0.313775 Eh
Thermal correction to Gibbs Free Energy 0.246987 Eh
Sum of electronic and zero-point Energies -710.753070 Eh
Sum of electronic and thermal Energies -710.735609 Eh
Sum of electronic and thermal Enthalpies -710.734665 Eh
Sum of electronic and thermal Free Energies -710.801452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5219 -2.2001 -0.4506 2.3056

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0488 -99.6067 -95.3783 -0.0523 3.0790 0.7569

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