GENERAL INFO

Title: 000126037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 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: -1107.14721305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5372 0.5117 -1.5512 1.7195

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5744 -147.0599 -145.9452 -13.9947 9.3410 1.9470

JOB |

Energies

Energy Value Units
SCF Done: -1107.14723364 Eh
Zero-point correction 0.282075 Eh
Thermal correction to Energy 0.302190 Eh
Thermal correction to Enthalpy 0.303134 Eh
Thermal correction to Gibbs Free Energy 0.233499 Eh
Sum of electronic and zero-point Energies -1106.865159 Eh
Sum of electronic and thermal Energies -1106.845044 Eh
Sum of electronic and thermal Enthalpies -1106.844099 Eh
Sum of electronic and thermal Free Energies -1106.913735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5304 0.5575 1.5373 1.7192

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1150 -146.7158 -145.8531 15.2592 8.7805 -1.8170

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