GENERAL INFO

Title: 000130827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 N 2 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: -839.849552937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9730 5.9742 -1.7183 6.5220

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1092 -129.3400 -116.0225 0.8147 -2.7563 0.9259

JOB |

Energies

Energy Value Units
SCF Done: -839.849613409 Eh
Zero-point correction 0.266975 Eh
Thermal correction to Energy 0.282629 Eh
Thermal correction to Enthalpy 0.283573 Eh
Thermal correction to Gibbs Free Energy 0.223498 Eh
Sum of electronic and zero-point Energies -839.582638 Eh
Sum of electronic and thermal Energies -839.566984 Eh
Sum of electronic and thermal Enthalpies -839.566040 Eh
Sum of electronic and thermal Free Energies -839.626115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0022 -6.2066 0.0944 6.5222

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4114 -128.5046 -116.6606 0.9121 2.4975 3.4319

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