GENERAL INFO

Title: 000150233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 4 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: -1105.25380020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9709 -0.5622 1.0583 10.0427

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8297 -136.2794 -151.8524 22.7799 -1.7402 6.3168

JOB |

Energies

Energy Value Units
SCF Done: -1105.25379047 Eh
Zero-point correction 0.380193 Eh
Thermal correction to Energy 0.404102 Eh
Thermal correction to Enthalpy 0.405046 Eh
Thermal correction to Gibbs Free Energy 0.324852 Eh
Sum of electronic and zero-point Energies -1104.873597 Eh
Sum of electronic and thermal Energies -1104.849688 Eh
Sum of electronic and thermal Enthalpies -1104.848744 Eh
Sum of electronic and thermal Free Energies -1104.928939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8234 -0.4174 2.0481 10.0433

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2563 -134.8452 -153.8277 22.1912 -1.1966 4.2846

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