GENERAL INFO

Title: 000123015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91654
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: -763.769214936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4265 -0.5713 -0.4466 0.8412

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1101 -100.5669 -105.1846 3.5657 2.6415 8.5408

JOB |

Energies

Energy Value Units
SCF Done: -763.769207003 Eh
Zero-point correction 0.253878 Eh
Thermal correction to Energy 0.269526 Eh
Thermal correction to Enthalpy 0.270470 Eh
Thermal correction to Gibbs Free Energy 0.210183 Eh
Sum of electronic and zero-point Energies -763.515329 Eh
Sum of electronic and thermal Energies -763.499681 Eh
Sum of electronic and thermal Enthalpies -763.498737 Eh
Sum of electronic and thermal Free Energies -763.559024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4492 0.7109 0.0071 0.8409

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8998 -94.1394 -111.7227 -4.1732 -0.0220 0.0405

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