GENERAL INFO

Title: 000156244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 N 1 O 6
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: -1275.61198038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8571 2.1317 0.2531 9.1136

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4380 -132.6590 -151.4672 -10.0272 -3.8809 0.9853

JOB |

Energies

Energy Value Units
SCF Done: -1275.61198281 Eh
Zero-point correction 0.308974 Eh
Thermal correction to Energy 0.331299 Eh
Thermal correction to Enthalpy 0.332243 Eh
Thermal correction to Gibbs Free Energy 0.257718 Eh
Sum of electronic and zero-point Energies -1275.303009 Eh
Sum of electronic and thermal Energies -1275.280684 Eh
Sum of electronic and thermal Enthalpies -1275.279740 Eh
Sum of electronic and thermal Free Energies -1275.354265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8990 1.9618 -0.1151 9.1134

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3288 -132.4349 -151.3031 9.2540 -3.3930 -1.4583

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