GENERAL INFO

Title: 000034533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21201
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: -725.595727786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8306 -0.0609 -0.1318 0.8432

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0584 -104.3146 -87.9201 1.2592 3.6135 3.7517

JOB |

Energies

Energy Value Units
SCF Done: -725.595750163 Eh
Zero-point correction 0.245008 Eh
Thermal correction to Energy 0.260605 Eh
Thermal correction to Enthalpy 0.261549 Eh
Thermal correction to Gibbs Free Energy 0.200557 Eh
Sum of electronic and zero-point Energies -725.350743 Eh
Sum of electronic and thermal Energies -725.335145 Eh
Sum of electronic and thermal Enthalpies -725.334201 Eh
Sum of electronic and thermal Free Energies -725.395193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8216 0.1897 -0.0142 0.8434

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2523 -86.7239 -105.1512 -3.7091 -0.1232 -0.0813

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