GENERAL INFO

Title: 000277075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O
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: -763.754833816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3660 -3.0344 0.0720 7.0526

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2003 -94.3043 -111.5183 -10.8022 0.7634 -0.9111

JOB |

Energies

Energy Value Units
SCF Done: -763.754838591 Eh
Zero-point correction 0.255601 Eh
Thermal correction to Energy 0.270796 Eh
Thermal correction to Enthalpy 0.271740 Eh
Thermal correction to Gibbs Free Energy 0.213216 Eh
Sum of electronic and zero-point Energies -763.499237 Eh
Sum of electronic and thermal Energies -763.484043 Eh
Sum of electronic and thermal Enthalpies -763.483098 Eh
Sum of electronic and thermal Free Energies -763.541623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4792 2.7852 0.0035 7.0525

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7539 -93.4935 -111.5692 11.2534 0.0104 -0.0142

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