GENERAL INFO

Title: 000285454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20N4O2
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: -1180.11130464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1086 -0.1137 -6.0065 6.0085

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0968 -206.3087 -112.4590 22.9044 -0.8112 2.1242

JOB |

Energies

Energy Value Units
SCF Done: -1180.11129898 Eh
Zero-point correction 0.368063 Eh
Thermal correction to Energy 0.392160 Eh
Thermal correction to Enthalpy 0.393104 Eh
Thermal correction to Gibbs Free Energy 0.313416 Eh
Sum of electronic and zero-point Energies -1179.743236 Eh
Sum of electronic and thermal Energies -1179.719139 Eh
Sum of electronic and thermal Enthalpies -1179.718195 Eh
Sum of electronic and thermal Free Energies -1179.797883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9991 5.6645 -0.1488 6.0087

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.4194 -126.8769 -149.8944 31.4259 -2.4582 0.3563

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