GENERAL INFO

Title: 000150223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100087
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: -1030.13083240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2525 -0.9528 4.1248 6.7461

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0840 -124.7351 -149.6046 -22.6495 -11.7562 6.5756

JOB |

Energies

Energy Value Units
SCF Done: -1030.13078471 Eh
Zero-point correction 0.376620 Eh
Thermal correction to Energy 0.398988 Eh
Thermal correction to Enthalpy 0.399932 Eh
Thermal correction to Gibbs Free Energy 0.324994 Eh
Sum of electronic and zero-point Energies -1029.754164 Eh
Sum of electronic and thermal Energies -1029.731797 Eh
Sum of electronic and thermal Enthalpies -1029.730853 Eh
Sum of electronic and thermal Free Energies -1029.805791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8280 -4.4496 1.5527 6.7468

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9849 -144.5793 -145.6113 -13.1224 -5.1452 4.0080

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