GENERAL INFO

Title: 000030089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21077
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: -974.777997197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7802 2.1802 -1.6841 3.9139

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0627 -118.1812 -140.2318 -4.0963 -9.0212 -3.1496

JOB |

Energies

Energy Value Units
SCF Done: -974.777986013 Eh
Zero-point correction 0.363399 Eh
Thermal correction to Energy 0.382807 Eh
Thermal correction to Enthalpy 0.383751 Eh
Thermal correction to Gibbs Free Energy 0.313533 Eh
Sum of electronic and zero-point Energies -974.414587 Eh
Sum of electronic and thermal Energies -974.395179 Eh
Sum of electronic and thermal Enthalpies -974.394235 Eh
Sum of electronic and thermal Free Energies -974.464453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9538 -1.8266 -1.8048 3.9139

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1800 -117.9960 -139.7936 -1.3089 8.5640 3.2262

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