GENERAL INFO

Title: 000095807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 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: -1140.87573850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 3.8123 0.0000 3.8123

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1710 -126.6071 -151.1061 0.0002 -4.1489 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1140.87582357 Eh
Zero-point correction 0.339550 Eh
Thermal correction to Energy 0.361962 Eh
Thermal correction to Enthalpy 0.362906 Eh
Thermal correction to Gibbs Free Energy 0.286359 Eh
Sum of electronic and zero-point Energies -1140.536273 Eh
Sum of electronic and thermal Energies -1140.513861 Eh
Sum of electronic and thermal Enthalpies -1140.512917 Eh
Sum of electronic and thermal Free Energies -1140.589464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.8121 0.0001 3.8121

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7732 -127.0962 -150.5009 0.0002 4.3840 -0.0002

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