GENERAL INFO

Title: 000160043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96370
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: -1030.10848021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1308 -6.1937 -0.2452 6.2000

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5295 -151.7650 -140.9088 5.9651 -3.4691 2.1517

JOB |

Energies

Energy Value Units
SCF Done: -1030.10839256 Eh
Zero-point correction 0.378070 Eh
Thermal correction to Energy 0.400367 Eh
Thermal correction to Enthalpy 0.401311 Eh
Thermal correction to Gibbs Free Energy 0.321687 Eh
Sum of electronic and zero-point Energies -1029.730323 Eh
Sum of electronic and thermal Energies -1029.708025 Eh
Sum of electronic and thermal Enthalpies -1029.707081 Eh
Sum of electronic and thermal Free Energies -1029.786706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2919 6.1592 0.6453 6.1997

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0575 -148.5994 -140.9264 9.2107 6.2385 -1.6108

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