GENERAL INFO

Title: 000085302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 3 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: -974.842885005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5678 -2.2881 2.0943 4.0268

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8554 -135.6915 -137.7323 -9.9707 1.1675 8.2232

JOB |

Energies

Energy Value Units
SCF Done: -974.842831933 Eh
Zero-point correction 0.364460 Eh
Thermal correction to Energy 0.383840 Eh
Thermal correction to Enthalpy 0.384785 Eh
Thermal correction to Gibbs Free Energy 0.314364 Eh
Sum of electronic and zero-point Energies -974.478372 Eh
Sum of electronic and thermal Energies -974.458991 Eh
Sum of electronic and thermal Enthalpies -974.458047 Eh
Sum of electronic and thermal Free Energies -974.528468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4725 2.5711 1.8680 4.0266

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6378 -137.8484 -136.3399 -9.3921 -0.4326 -8.1356

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