GENERAL INFO

Title: 000192953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 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: -747.923686256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8697 -0.7921 -0.0007 2.0306

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7519 -104.4827 -101.1127 7.2721 0.0020 -0.0035

JOB |

Energies

Energy Value Units
SCF Done: -747.923677671 Eh
Zero-point correction 0.284333 Eh
Thermal correction to Energy 0.298592 Eh
Thermal correction to Enthalpy 0.299536 Eh
Thermal correction to Gibbs Free Energy 0.242406 Eh
Sum of electronic and zero-point Energies -747.639344 Eh
Sum of electronic and thermal Energies -747.625086 Eh
Sum of electronic and thermal Enthalpies -747.624142 Eh
Sum of electronic and thermal Free Energies -747.681272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8724 0.7857 0.0002 2.0306

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0717 -104.3680 -101.1127 7.3180 0.0024 -0.0003

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