GENERAL INFO

Title: 000060630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45438
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: -1127.52340878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9116 2.1619 0.4090 2.9147

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9281 -137.6037 -153.7285 -1.7095 -2.1971 -7.2707

JOB |

Energies

Energy Value Units
SCF Done: -1127.52333073 Eh
Zero-point correction 0.330565 Eh
Thermal correction to Energy 0.352116 Eh
Thermal correction to Enthalpy 0.353060 Eh
Thermal correction to Gibbs Free Energy 0.277332 Eh
Sum of electronic and zero-point Energies -1127.192766 Eh
Sum of electronic and thermal Energies -1127.171215 Eh
Sum of electronic and thermal Enthalpies -1127.170271 Eh
Sum of electronic and thermal Free Energies -1127.245999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6912 2.3177 0.5164 2.9152

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8530 -136.4805 -154.5425 -0.0497 -1.9494 -6.7272

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