GENERAL INFO

Title: 000104980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -725.629164833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6555 -1.6965 -2.3497 2.9713

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9984 -109.8282 -94.5546 0.3850 6.1689 0.0997

JOB |

Energies

Energy Value Units
SCF Done: -725.629135354 Eh
Zero-point correction 0.246453 Eh
Thermal correction to Energy 0.261520 Eh
Thermal correction to Enthalpy 0.262464 Eh
Thermal correction to Gibbs Free Energy 0.203355 Eh
Sum of electronic and zero-point Energies -725.382683 Eh
Sum of electronic and thermal Energies -725.367615 Eh
Sum of electronic and thermal Enthalpies -725.366671 Eh
Sum of electronic and thermal Free Energies -725.425780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5798 1.8819 2.2250 2.9713

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1826 -110.1149 -94.4399 -0.6820 -5.8916 1.1777

Report data Creative Commons License
This HTML file Creative Commons License