GENERAL INFO

Title: 000088678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -861.876467438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3256 -3.5385 -0.2908 3.7898

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1216 -115.0997 -126.8883 -9.2879 0.4250 7.3856

JOB |

Energies

Energy Value Units
SCF Done: -861.876534441 Eh
Zero-point correction 0.284339 Eh
Thermal correction to Energy 0.301193 Eh
Thermal correction to Enthalpy 0.302138 Eh
Thermal correction to Gibbs Free Energy 0.237647 Eh
Sum of electronic and zero-point Energies -861.592196 Eh
Sum of electronic and thermal Energies -861.575341 Eh
Sum of electronic and thermal Enthalpies -861.574397 Eh
Sum of electronic and thermal Free Energies -861.638887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3302 3.4400 0.8725 3.7900

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1545 -111.6536 -130.3042 -8.5618 -3.0887 -2.3234

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