GENERAL INFO

Title: 000094106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 11 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1161.02788279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8660 1.2174 -0.6925 7.9897

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9136 -149.9042 -151.2315 -23.3414 -4.7035 -3.0307

JOB |

Energies

Energy Value Units
SCF Done: -1161.02786402 Eh
Zero-point correction 0.263093 Eh
Thermal correction to Energy 0.282376 Eh
Thermal correction to Enthalpy 0.283320 Eh
Thermal correction to Gibbs Free Energy 0.214201 Eh
Sum of electronic and zero-point Energies -1160.764771 Eh
Sum of electronic and thermal Energies -1160.745488 Eh
Sum of electronic and thermal Enthalpies -1160.744544 Eh
Sum of electronic and thermal Free Energies -1160.813663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8888 -1.1345 0.5615 7.9897

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1901 -150.4582 -150.8659 23.2626 4.5505 -2.6531

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