GENERAL INFO

Title: 000130368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66673
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: -763.699895087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9719 2.1376 2.1126 3.1586

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4569 -102.2284 -103.7559 21.8131 7.8180 1.7158

JOB |

Energies

Energy Value Units
SCF Done: -763.699916983 Eh
Zero-point correction 0.254502 Eh
Thermal correction to Energy 0.269390 Eh
Thermal correction to Enthalpy 0.270334 Eh
Thermal correction to Gibbs Free Energy 0.210521 Eh
Sum of electronic and zero-point Energies -763.445415 Eh
Sum of electronic and thermal Energies -763.430527 Eh
Sum of electronic and thermal Enthalpies -763.429583 Eh
Sum of electronic and thermal Free Energies -763.489396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1916 2.8108 -0.8103 3.1587

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5637 -98.8172 -105.2248 -22.1596 -3.6389 -1.4678

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