GENERAL INFO

Title: 000255781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N2O
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: -877.887410499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0695 3.2119 0.0056 3.2127

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1857 -127.6931 -124.6096 -2.6892 -0.0148 -0.0124

JOB |

Energies

Energy Value Units
SCF Done: -877.887426912 Eh
Zero-point correction 0.271010 Eh
Thermal correction to Energy 0.286551 Eh
Thermal correction to Enthalpy 0.287495 Eh
Thermal correction to Gibbs Free Energy 0.229052 Eh
Sum of electronic and zero-point Energies -877.616417 Eh
Sum of electronic and thermal Energies -877.600876 Eh
Sum of electronic and thermal Enthalpies -877.599932 Eh
Sum of electronic and thermal Free Energies -877.658375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0675 3.2121 0.0035 3.2128

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0155 -127.5237 -124.6089 -1.2832 0.0025 -0.0082

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