GENERAL INFO

Title: 000104344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 N 2 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: -1182.76223390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0268 -3.7572 -2.3584 5.9911

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2171 -178.2879 -159.8076 6.6608 1.1541 -4.2317

JOB |

Energies

Energy Value Units
SCF Done: -1182.76223220 Eh
Zero-point correction 0.345110 Eh
Thermal correction to Energy 0.368470 Eh
Thermal correction to Enthalpy 0.369414 Eh
Thermal correction to Gibbs Free Energy 0.291229 Eh
Sum of electronic and zero-point Energies -1182.417122 Eh
Sum of electronic and thermal Energies -1182.393762 Eh
Sum of electronic and thermal Enthalpies -1182.392818 Eh
Sum of electronic and thermal Free Energies -1182.471003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0255 4.0531 1.8070 5.9915

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3024 -179.1484 -158.6419 -6.9495 -0.7489 -1.1966

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