GENERAL INFO

Title: 000064046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40256
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: -1107.65211699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6172 -2.0866 -1.0819 2.4301

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7589 -130.0164 -157.4729 15.7720 3.7662 -4.5604

JOB |

Energies

Energy Value Units
SCF Done: -1107.65220032 Eh
Zero-point correction 0.344611 Eh
Thermal correction to Energy 0.365494 Eh
Thermal correction to Enthalpy 0.366438 Eh
Thermal correction to Gibbs Free Energy 0.292234 Eh
Sum of electronic and zero-point Energies -1107.307589 Eh
Sum of electronic and thermal Energies -1107.286707 Eh
Sum of electronic and thermal Enthalpies -1107.285763 Eh
Sum of electronic and thermal Free Energies -1107.359966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3705 -2.2571 -0.8204 2.4300

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5301 -127.5803 -156.3624 14.6439 2.0876 -8.0390

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