GENERAL INFO

Title: 000053644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -726.836619945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1671 2.8527 -0.3413 2.8779

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8685 -93.1458 -105.2124 -5.5799 0.4002 -2.1546

JOB |

Energies

Energy Value Units
SCF Done: -726.836614936 Eh
Zero-point correction 0.274124 Eh
Thermal correction to Energy 0.287569 Eh
Thermal correction to Enthalpy 0.288513 Eh
Thermal correction to Gibbs Free Energy 0.234975 Eh
Sum of electronic and zero-point Energies -726.562491 Eh
Sum of electronic and thermal Energies -726.549046 Eh
Sum of electronic and thermal Enthalpies -726.548102 Eh
Sum of electronic and thermal Free Energies -726.601640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1608 2.8553 -0.3217 2.8779

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8443 -93.1904 -105.2448 -6.0204 0.4894 -2.0591

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