GENERAL INFO

Title: 000213863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N2O
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: -839.833084593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7020 5.4381 -0.2885 5.4908

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1935 -123.3526 -113.7725 -10.4742 -0.9516 6.0408

JOB |

Energies

Energy Value Units
SCF Done: -839.833094122 Eh
Zero-point correction 0.267950 Eh
Thermal correction to Energy 0.283140 Eh
Thermal correction to Enthalpy 0.284084 Eh
Thermal correction to Gibbs Free Energy 0.225461 Eh
Sum of electronic and zero-point Energies -839.565144 Eh
Sum of electronic and thermal Energies -839.549954 Eh
Sum of electronic and thermal Enthalpies -839.549010 Eh
Sum of electronic and thermal Free Energies -839.607633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6128 5.4372 -0.4589 5.4909

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6202 -122.4643 -114.1578 -10.5570 -0.5442 6.3132

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