GENERAL INFO

Title: 000152578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98660
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: -1107.67384879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4024 -0.4424 3.1634 3.4885

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8544 -142.8525 -140.1729 2.8579 -2.1695 -0.2159

JOB |

Energies

Energy Value Units
SCF Done: -1107.67382860 Eh
Zero-point correction 0.343661 Eh
Thermal correction to Energy 0.365261 Eh
Thermal correction to Enthalpy 0.366205 Eh
Thermal correction to Gibbs Free Energy 0.289297 Eh
Sum of electronic and zero-point Energies -1107.330168 Eh
Sum of electronic and thermal Energies -1107.308568 Eh
Sum of electronic and thermal Enthalpies -1107.307624 Eh
Sum of electronic and thermal Free Energies -1107.384532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6937 -3.0626 1.5196 3.4886

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0192 -140.3116 -141.8125 -1.1302 0.0815 -1.0704

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