GENERAL INFO

Title: 000078488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 N 4 O 1
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: -986.079958920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -4.4944 -0.0004 4.4944

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5038 -117.3855 -140.4241 0.0020 -0.0009 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -986.079958920 Eh
Zero-point correction 0.261850 Eh
Thermal correction to Energy 0.278616 Eh
Thermal correction to Enthalpy 0.279561 Eh
Thermal correction to Gibbs Free Energy 0.215557 Eh
Sum of electronic and zero-point Energies -985.818109 Eh
Sum of electronic and thermal Energies -985.801342 Eh
Sum of electronic and thermal Enthalpies -985.800398 Eh
Sum of electronic and thermal Free Energies -985.864402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -4.4944 0.0004 4.4944

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5039 -117.4024 -140.4241 -0.0004 -0.0010 -0.0017

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