GENERAL INFO

Title: 000067008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 N 2 O 2
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: -1107.71800563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2298 -2.9869 -0.0623 4.3997

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7336 -129.1735 -154.6225 -8.6617 -0.4951 3.4077

JOB |

Energies

Energy Value Units
SCF Done: -1107.71799520 Eh
Zero-point correction 0.343372 Eh
Thermal correction to Energy 0.364122 Eh
Thermal correction to Enthalpy 0.365066 Eh
Thermal correction to Gibbs Free Energy 0.294051 Eh
Sum of electronic and zero-point Energies -1107.374623 Eh
Sum of electronic and thermal Energies -1107.353873 Eh
Sum of electronic and thermal Enthalpies -1107.352929 Eh
Sum of electronic and thermal Free Energies -1107.423944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1980 3.0202 -0.0895 4.3997

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3405 -129.1114 -154.8225 8.3000 -0.2192 2.3464

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