GENERAL INFO

Title: 000114709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 2 O 2
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: -838.881952112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1238 1.8122 2.6767 4.4953

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3394 -102.4013 -117.2655 -9.0455 -0.8828 -3.3958

JOB |

Energies

Energy Value Units
SCF Done: -838.881938448 Eh
Zero-point correction 0.259632 Eh
Thermal correction to Energy 0.275417 Eh
Thermal correction to Enthalpy 0.276361 Eh
Thermal correction to Gibbs Free Energy 0.216928 Eh
Sum of electronic and zero-point Energies -838.622307 Eh
Sum of electronic and thermal Energies -838.606521 Eh
Sum of electronic and thermal Enthalpies -838.605577 Eh
Sum of electronic and thermal Free Energies -838.665011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0653 -1.9144 -2.6730 4.4951

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3820 -102.7501 -116.6198 9.0445 0.0373 -3.9405

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