GENERAL INFO

Title: 000137399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 N 1 O 5
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: -1201.64453414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9515 -0.4002 -0.3271 2.0188

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2690 -148.4079 -152.6356 4.4039 8.0079 -5.6040

JOB |

Energies

Energy Value Units
SCF Done: -1201.64446914 Eh
Zero-point correction 0.326365 Eh
Thermal correction to Energy 0.349637 Eh
Thermal correction to Enthalpy 0.350582 Eh
Thermal correction to Gibbs Free Energy 0.274365 Eh
Sum of electronic and zero-point Energies -1201.318104 Eh
Sum of electronic and thermal Energies -1201.294832 Eh
Sum of electronic and thermal Enthalpies -1201.293887 Eh
Sum of electronic and thermal Free Energies -1201.370104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9784 0.3125 0.2532 2.0188

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0077 -148.4505 -151.5631 -7.8768 -9.5587 -5.2403

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