GENERAL INFO

Title: 000167534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103406
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: -1275.57559033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1160 -9.0719 0.6041 9.6111

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1619 -164.2881 -152.1509 1.5161 -1.8021 2.7278

JOB |

Energies

Energy Value Units
SCF Done: -1275.57557620 Eh
Zero-point correction 0.308667 Eh
Thermal correction to Energy 0.332086 Eh
Thermal correction to Enthalpy 0.333030 Eh
Thermal correction to Gibbs Free Energy 0.255437 Eh
Sum of electronic and zero-point Energies -1275.266909 Eh
Sum of electronic and thermal Energies -1275.243490 Eh
Sum of electronic and thermal Enthalpies -1275.242546 Eh
Sum of electronic and thermal Free Energies -1275.320139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9809 -9.0763 1.0529 9.6111

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8456 -164.1782 -152.2226 0.4794 -0.3944 2.2189

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