GENERAL INFO

Title: 000160853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101878
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: -725.643397391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1663 0.0680 -0.0005 6.1667

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2319 -91.2091 -104.6036 7.0393 0.0019 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -725.643398599 Eh
Zero-point correction 0.247430 Eh
Thermal correction to Energy 0.261598 Eh
Thermal correction to Enthalpy 0.262542 Eh
Thermal correction to Gibbs Free Energy 0.206944 Eh
Sum of electronic and zero-point Energies -725.395968 Eh
Sum of electronic and thermal Energies -725.381800 Eh
Sum of electronic and thermal Enthalpies -725.380856 Eh
Sum of electronic and thermal Free Energies -725.436455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1665 -0.0212 -0.0005 6.1665

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3566 -91.4088 -104.6036 6.9560 0.0010 0.0011

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