GENERAL INFO

Title: 000189669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 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: -1128.08214937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5458 -1.5328 -0.3047 2.1981

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7594 -109.5580 -143.1539 2.4590 -3.6377 -3.1802

JOB |

Energies

Energy Value Units
SCF Done: -1128.08210097 Eh
Zero-point correction 0.359901 Eh
Thermal correction to Energy 0.381864 Eh
Thermal correction to Enthalpy 0.382808 Eh
Thermal correction to Gibbs Free Energy 0.308067 Eh
Sum of electronic and zero-point Energies -1127.722200 Eh
Sum of electronic and thermal Energies -1127.700237 Eh
Sum of electronic and thermal Enthalpies -1127.699293 Eh
Sum of electronic and thermal Free Energies -1127.774034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6763 1.1473 0.4332 2.0770

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7990 -109.3485 -143.4373 -3.9585 3.6026 0.0632

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