GENERAL INFO

Title: 000041883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27135
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: -726.877580576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0356 0.6579 0.1014 4.0901

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4356 -84.6125 -101.5768 -4.9187 1.9389 -7.0278

JOB |

Energies

Energy Value Units
SCF Done: -726.877618449 Eh
Zero-point correction 0.268208 Eh
Thermal correction to Energy 0.285424 Eh
Thermal correction to Enthalpy 0.286368 Eh
Thermal correction to Gibbs Free Energy 0.222911 Eh
Sum of electronic and zero-point Energies -726.609411 Eh
Sum of electronic and thermal Energies -726.592194 Eh
Sum of electronic and thermal Enthalpies -726.591250 Eh
Sum of electronic and thermal Free Energies -726.654707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0349 -0.5266 -0.4186 4.0906

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1296 -82.0192 -104.1281 4.8947 0.6004 1.0093

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