GENERAL INFO

Title: 000160047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1106.68841552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1489 3.8944 -0.4348 4.4691

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2081 -148.3499 -146.9342 -33.2007 2.1868 4.0173

JOB |

Energies

Energy Value Units
SCF Done: -1106.68851624 Eh
Zero-point correction 0.337652 Eh
Thermal correction to Energy 0.359221 Eh
Thermal correction to Enthalpy 0.360165 Eh
Thermal correction to Gibbs Free Energy 0.284948 Eh
Sum of electronic and zero-point Energies -1106.350864 Eh
Sum of electronic and thermal Energies -1106.329296 Eh
Sum of electronic and thermal Enthalpies -1106.328351 Eh
Sum of electronic and thermal Free Energies -1106.403568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6507 4.1195 0.5263 4.4690

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0535 -139.7825 -147.1750 31.1249 3.4085 -3.7848

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