GENERAL INFO

Title: 000180125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 N 1 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: -1051.39449957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2738 0.2551 -0.0005 0.3742

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4432 -125.1797 -139.0323 -7.9506 0.0006 -0.0047

JOB |

Energies

Energy Value Units
SCF Done: -1051.39450815 Eh
Zero-point correction 0.318349 Eh
Thermal correction to Energy 0.337597 Eh
Thermal correction to Enthalpy 0.338541 Eh
Thermal correction to Gibbs Free Energy 0.268569 Eh
Sum of electronic and zero-point Energies -1051.076159 Eh
Sum of electronic and thermal Energies -1051.056911 Eh
Sum of electronic and thermal Enthalpies -1051.055967 Eh
Sum of electronic and thermal Free Energies -1051.125939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2693 -0.2600 -0.0005 0.3744

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2319 -125.4260 -139.0325 -7.7490 -0.0007 0.0048

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