GENERAL INFO

Title: 000132984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -1070.51821925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2990 -0.7800 -3.6234 6.4666

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9543 -135.9191 -157.0615 -7.0047 7.7378 -7.1826

JOB |

Energies

Energy Value Units
SCF Done: -1070.51825316 Eh
Zero-point correction 0.429509 Eh
Thermal correction to Energy 0.451781 Eh
Thermal correction to Enthalpy 0.452725 Eh
Thermal correction to Gibbs Free Energy 0.377070 Eh
Sum of electronic and zero-point Energies -1070.088744 Eh
Sum of electronic and thermal Energies -1070.066472 Eh
Sum of electronic and thermal Enthalpies -1070.065528 Eh
Sum of electronic and thermal Free Energies -1070.141183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3752 0.0205 -3.5960 6.4671

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2181 -134.1429 -159.5656 -9.8589 -5.5391 1.7416

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