GENERAL INFO

Title: 000126393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65462
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: -838.839859123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4540 2.7253 -0.5904 3.1448

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8626 -106.1555 -113.2255 10.5880 -1.8009 -2.1527

JOB |

Energies

Energy Value Units
SCF Done: -838.839896259 Eh
Zero-point correction 0.260573 Eh
Thermal correction to Energy 0.275690 Eh
Thermal correction to Enthalpy 0.276634 Eh
Thermal correction to Gibbs Free Energy 0.217418 Eh
Sum of electronic and zero-point Energies -838.579323 Eh
Sum of electronic and thermal Energies -838.564206 Eh
Sum of electronic and thermal Enthalpies -838.563262 Eh
Sum of electronic and thermal Free Energies -838.622478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3951 -2.8050 0.2738 3.1447

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8137 -104.8738 -113.8366 10.4151 -1.3221 -0.3697

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