GENERAL INFO

Title: 000186463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 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: -1199.20337618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6101 4.8146 -3.5712 8.2102

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4144 -142.5104 -150.0204 -27.0951 -18.9434 2.1412

JOB |

Energies

Energy Value Units
SCF Done: -1199.20335168 Eh
Zero-point correction 0.284592 Eh
Thermal correction to Energy 0.304095 Eh
Thermal correction to Enthalpy 0.305039 Eh
Thermal correction to Gibbs Free Energy 0.236259 Eh
Sum of electronic and zero-point Energies -1198.918760 Eh
Sum of electronic and thermal Energies -1198.899257 Eh
Sum of electronic and thermal Enthalpies -1198.898313 Eh
Sum of electronic and thermal Free Energies -1198.967093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6430 4.7920 -3.5503 8.2104

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0061 -142.4844 -151.2307 -27.7724 -18.1910 0.4401

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