GENERAL INFO

Title: 000183727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 1 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: -784.777398785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6123 -2.4136 0.1624 2.4953

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7181 -116.2795 -104.9765 -0.1615 -2.0839 -1.5192

JOB |

Energies

Energy Value Units
SCF Done: -784.777379299 Eh
Zero-point correction 0.263874 Eh
Thermal correction to Energy 0.279726 Eh
Thermal correction to Enthalpy 0.280670 Eh
Thermal correction to Gibbs Free Energy 0.220284 Eh
Sum of electronic and zero-point Energies -784.513506 Eh
Sum of electronic and thermal Energies -784.497653 Eh
Sum of electronic and thermal Enthalpies -784.496709 Eh
Sum of electronic and thermal Free Energies -784.557095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5469 -2.4113 0.3370 2.4954

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6561 -116.3383 -104.8213 0.7368 -2.0475 -0.7445

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