GENERAL INFO

Title: 000159549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96464
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: -1255.79722070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8956 -1.6608 -2.3293 7.4655

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1991 -168.8315 -160.8842 2.8308 11.4110 6.2253

JOB |

Energies

Energy Value Units
SCF Done: -1255.79724174 Eh
Zero-point correction 0.322506 Eh
Thermal correction to Energy 0.344720 Eh
Thermal correction to Enthalpy 0.345664 Eh
Thermal correction to Gibbs Free Energy 0.271138 Eh
Sum of electronic and zero-point Energies -1255.474736 Eh
Sum of electronic and thermal Energies -1255.452522 Eh
Sum of electronic and thermal Enthalpies -1255.451577 Eh
Sum of electronic and thermal Free Energies -1255.526104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9147 1.5873 2.3251 7.4658

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1749 -167.7538 -161.9019 -3.9635 -10.3845 6.9869

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