GENERAL INFO

Title: 000063976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1178.96545333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0535 1.0293 -2.3967 2.6089

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0319 -158.2735 -153.6811 -5.0805 -2.5765 -0.0181

JOB |

Energies

Energy Value Units
SCF Done: -1178.96544327 Eh
Zero-point correction 0.345941 Eh
Thermal correction to Energy 0.369165 Eh
Thermal correction to Enthalpy 0.370109 Eh
Thermal correction to Gibbs Free Energy 0.291994 Eh
Sum of electronic and zero-point Energies -1178.619502 Eh
Sum of electronic and thermal Energies -1178.596278 Eh
Sum of electronic and thermal Enthalpies -1178.595334 Eh
Sum of electronic and thermal Free Energies -1178.673449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0342 0.7811 2.4896 2.6094

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1441 -158.2988 -153.9021 5.5888 -2.3824 -0.7666

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