GENERAL INFO

Title: 000094988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 18 N 2 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: -1184.69280253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8665 1.5763 -0.2560 1.8169

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3341 -148.6303 -175.5241 3.6216 -0.2613 -3.6790

JOB |

Energies

Energy Value Units
SCF Done: -1184.69280556 Eh
Zero-point correction 0.363523 Eh
Thermal correction to Energy 0.385018 Eh
Thermal correction to Enthalpy 0.385962 Eh
Thermal correction to Gibbs Free Energy 0.311745 Eh
Sum of electronic and zero-point Energies -1184.329282 Eh
Sum of electronic and thermal Energies -1184.307788 Eh
Sum of electronic and thermal Enthalpies -1184.306844 Eh
Sum of electronic and thermal Free Energies -1184.381061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8695 1.5957 0.0352 1.8175

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3310 -147.9783 -176.0129 -3.6313 0.0722 -0.0707

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