GENERAL INFO

Title: 000057341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -988.664784742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 0.5544 -0.0006 0.5544

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3538 -127.7274 -132.6929 0.0164 4.5342 -0.0067

JOB |

Energies

Energy Value Units
SCF Done: -988.664864727 Eh
Zero-point correction 0.317651 Eh
Thermal correction to Energy 0.338799 Eh
Thermal correction to Enthalpy 0.339743 Eh
Thermal correction to Gibbs Free Energy 0.264759 Eh
Sum of electronic and zero-point Energies -988.347214 Eh
Sum of electronic and thermal Energies -988.326066 Eh
Sum of electronic and thermal Enthalpies -988.325121 Eh
Sum of electronic and thermal Free Energies -988.400105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -0.5546 0.0017 0.5546

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2373 -127.5983 -131.8068 -0.0177 -6.4974 -0.0113

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