GENERAL INFO

Title: 000071136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 4 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: -1030.09033334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6770 1.0926 0.6986 2.1200

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8695 -132.1883 -165.0611 2.6126 0.4155 1.6958

JOB |

Energies

Energy Value Units
SCF Done: -1030.09030090 Eh
Zero-point correction 0.378799 Eh
Thermal correction to Energy 0.400207 Eh
Thermal correction to Enthalpy 0.401151 Eh
Thermal correction to Gibbs Free Energy 0.327056 Eh
Sum of electronic and zero-point Energies -1029.711502 Eh
Sum of electronic and thermal Energies -1029.690094 Eh
Sum of electronic and thermal Enthalpies -1029.689150 Eh
Sum of electronic and thermal Free Energies -1029.763245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6766 0.9640 -0.8670 2.1194

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9239 -132.7947 -164.6677 -0.8660 4.1083 -3.7692

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