GENERAL INFO

Title: 000111294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 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: -783.518672488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3638 2.6548 1.7112 3.4403

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2620 -96.1056 -109.9869 2.7924 2.0432 2.5674

JOB |

Energies

Energy Value Units
SCF Done: -783.518669696 Eh
Zero-point correction 0.239783 Eh
Thermal correction to Energy 0.255461 Eh
Thermal correction to Enthalpy 0.256405 Eh
Thermal correction to Gibbs Free Energy 0.194766 Eh
Sum of electronic and zero-point Energies -783.278886 Eh
Sum of electronic and thermal Energies -783.263209 Eh
Sum of electronic and thermal Enthalpies -783.262264 Eh
Sum of electronic and thermal Free Energies -783.323904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3675 2.6507 1.7146 3.4403

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2175 -96.1055 -110.0995 2.8419 1.8766 2.4660

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