GENERAL INFO

Title: 000110888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 3 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: -858.485001234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7145 -5.4793 -2.5482 6.6245

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1272 -110.4720 -115.1131 15.3679 -2.2628 -4.0446

JOB |

Energies

Energy Value Units
SCF Done: -858.484984762 Eh
Zero-point correction 0.312226 Eh
Thermal correction to Energy 0.331208 Eh
Thermal correction to Enthalpy 0.332152 Eh
Thermal correction to Gibbs Free Energy 0.262235 Eh
Sum of electronic and zero-point Energies -858.172759 Eh
Sum of electronic and thermal Energies -858.153777 Eh
Sum of electronic and thermal Enthalpies -858.152833 Eh
Sum of electronic and thermal Free Energies -858.222750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5578 6.0373 0.9478 6.6249

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3731 -114.7794 -113.0364 -13.4552 6.2356 -4.5119

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