GENERAL INFO

Title: 000163687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 17 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: -1127.55644924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4660 3.5348 -1.8289 5.9821

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3003 -156.7106 -153.9710 -2.2153 3.6083 0.2802

JOB |

Energies

Energy Value Units
SCF Done: -1127.55645506 Eh
Zero-point correction 0.331000 Eh
Thermal correction to Energy 0.352812 Eh
Thermal correction to Enthalpy 0.353756 Eh
Thermal correction to Gibbs Free Energy 0.278001 Eh
Sum of electronic and zero-point Energies -1127.225455 Eh
Sum of electronic and thermal Energies -1127.203643 Eh
Sum of electronic and thermal Enthalpies -1127.202699 Eh
Sum of electronic and thermal Free Energies -1127.278454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4226 -3.5979 -1.8117 5.9822

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8611 -156.3558 -153.9926 -2.8195 -3.2714 -0.1563

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