GENERAL INFO

Title: 000119122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 N 2 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: -1255.79781737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7534 -4.4311 2.5182 5.7929

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.5355 -156.8798 -158.9681 -15.1278 -17.5313 -1.4576

JOB |

Energies

Energy Value Units
SCF Done: -1255.79781070 Eh
Zero-point correction 0.322366 Eh
Thermal correction to Energy 0.344604 Eh
Thermal correction to Enthalpy 0.345548 Eh
Thermal correction to Gibbs Free Energy 0.271661 Eh
Sum of electronic and zero-point Energies -1255.475445 Eh
Sum of electronic and thermal Energies -1255.453207 Eh
Sum of electronic and thermal Enthalpies -1255.452262 Eh
Sum of electronic and thermal Free Energies -1255.526149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8915 -4.2883 2.6089 5.7928

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.8710 -156.6816 -159.1203 -14.5302 -17.0653 -0.7461

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