GENERAL INFO

Title: 000130134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 21 N 1 O 3
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: -1282.15097542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5128 -0.9733 4.5935 4.9331

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2241 -157.9468 -177.1172 -4.0657 3.3562 3.5729

JOB |

Energies

Energy Value Units
SCF Done: -1282.15082002 Eh
Zero-point correction 0.399065 Eh
Thermal correction to Energy 0.423429 Eh
Thermal correction to Enthalpy 0.424373 Eh
Thermal correction to Gibbs Free Energy 0.340796 Eh
Sum of electronic and zero-point Energies -1281.751755 Eh
Sum of electronic and thermal Energies -1281.727391 Eh
Sum of electronic and thermal Enthalpies -1281.726447 Eh
Sum of electronic and thermal Free Energies -1281.810024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6346 -1.3202 -4.4636 4.9334

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9339 -158.7776 -176.0199 4.5138 3.2593 -4.4145

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