GENERAL INFO

Title: 000219136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2O
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: -801.683485191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3633 1.3618 -1.8380 4.0675

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9275 -107.7470 -101.3500 0.0654 -9.9299 2.4134

JOB |

Energies

Energy Value Units
SCF Done: -801.683543490 Eh
Zero-point correction 0.256612 Eh
Thermal correction to Energy 0.273650 Eh
Thermal correction to Enthalpy 0.274594 Eh
Thermal correction to Gibbs Free Energy 0.208035 Eh
Sum of electronic and zero-point Energies -801.426931 Eh
Sum of electronic and thermal Energies -801.409894 Eh
Sum of electronic and thermal Enthalpies -801.408949 Eh
Sum of electronic and thermal Free Energies -801.475508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3979 3.2625 1.9872 4.0678

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6497 -113.1540 -107.9078 -2.8059 -9.6349 -5.9492

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