GENERAL INFO

Title: 000177893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 N 1 O 4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1125.70295806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9991 -3.4669 1.2050 3.8039

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1016 -108.7396 -139.8643 2.3030 -6.7187 -5.3473

JOB |

Energies

Energy Value Units
SCF Done: -1125.70295080 Eh
Zero-point correction 0.314661 Eh
Thermal correction to Energy 0.335454 Eh
Thermal correction to Enthalpy 0.336398 Eh
Thermal correction to Gibbs Free Energy 0.265550 Eh
Sum of electronic and zero-point Energies -1125.388290 Eh
Sum of electronic and thermal Energies -1125.367497 Eh
Sum of electronic and thermal Enthalpies -1125.366553 Eh
Sum of electronic and thermal Free Energies -1125.437401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8263 -3.3844 -0.2056 3.4899

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8574 -108.1858 -141.1415 -3.2223 -3.2486 1.0297

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