GENERAL INFO

Title: 000134432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 19 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: -1092.57409737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8816 -2.6075 -2.1886 4.4601

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0199 -133.4018 -154.4536 4.2132 7.1344 0.0243

JOB |

Energies

Energy Value Units
SCF Done: -1092.57411980 Eh
Zero-point correction 0.363400 Eh
Thermal correction to Energy 0.384028 Eh
Thermal correction to Enthalpy 0.384972 Eh
Thermal correction to Gibbs Free Energy 0.313624 Eh
Sum of electronic and zero-point Energies -1092.210719 Eh
Sum of electronic and thermal Energies -1092.190092 Eh
Sum of electronic and thermal Enthalpies -1092.189148 Eh
Sum of electronic and thermal Free Energies -1092.260496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4754 3.0597 -2.1010 4.4614

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9061 -132.3502 -154.7089 2.5473 -6.7919 -0.7937

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