GENERAL INFO

Title: 000043933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -763.709925181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2195 0.3967 -0.8356 1.5306

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0716 -101.0403 -108.9914 -7.1292 -5.1951 -0.6112

JOB |

Energies

Energy Value Units
SCF Done: -763.709926230 Eh
Zero-point correction 0.254490 Eh
Thermal correction to Energy 0.269831 Eh
Thermal correction to Enthalpy 0.270775 Eh
Thermal correction to Gibbs Free Energy 0.210223 Eh
Sum of electronic and zero-point Energies -763.455436 Eh
Sum of electronic and thermal Energies -763.440095 Eh
Sum of electronic and thermal Enthalpies -763.439151 Eh
Sum of electronic and thermal Free Energies -763.499704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2283 -0.3739 0.8334 1.5307

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5231 -100.9934 -109.0620 7.5317 4.6751 -0.7115

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