GENERAL INFO

Title: 000085430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 1 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: -709.626511472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1614 -3.5705 -1.2911 3.9704

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5709 -100.2736 -99.0236 -0.4491 -1.0206 -3.4444

JOB |

Energies

Energy Value Units
SCF Done: -709.626563042 Eh
Zero-point correction 0.259808 Eh
Thermal correction to Energy 0.274748 Eh
Thermal correction to Enthalpy 0.275693 Eh
Thermal correction to Gibbs Free Energy 0.216673 Eh
Sum of electronic and zero-point Energies -709.366755 Eh
Sum of electronic and thermal Energies -709.351815 Eh
Sum of electronic and thermal Enthalpies -709.350870 Eh
Sum of electronic and thermal Free Energies -709.409890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9548 3.8537 -0.0309 3.9704

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5743 -102.7845 -96.9327 -0.1267 0.3298 -1.9295

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