GENERAL INFO

Title: 000218459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H20N4O
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: -1181.04728278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4704 -1.3835 0.9093 2.2143

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4338 -160.8077 -158.5642 13.3767 -2.5744 -5.5619

JOB |

Energies

Energy Value Units
SCF Done: -1181.04727428 Eh
Zero-point correction 0.375215 Eh
Thermal correction to Energy 0.399189 Eh
Thermal correction to Enthalpy 0.400133 Eh
Thermal correction to Gibbs Free Energy 0.318688 Eh
Sum of electronic and zero-point Energies -1180.672059 Eh
Sum of electronic and thermal Energies -1180.648086 Eh
Sum of electronic and thermal Enthalpies -1180.647141 Eh
Sum of electronic and thermal Free Energies -1180.728587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5451 1.5835 0.0912 2.2143

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0455 -154.5056 -163.9319 15.4641 -4.8782 3.7979

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