GENERAL INFO

Title: 000020885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -953.718288333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7764 3.9406 -4.0318 5.9110

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8992 -105.6106 -113.2210 6.0767 1.1612 4.0669

JOB |

Energies

Energy Value Units
SCF Done: -953.718265858 Eh
Zero-point correction 0.235177 Eh
Thermal correction to Energy 0.253280 Eh
Thermal correction to Enthalpy 0.254224 Eh
Thermal correction to Gibbs Free Energy 0.187592 Eh
Sum of electronic and zero-point Energies -953.483089 Eh
Sum of electronic and thermal Energies -953.464986 Eh
Sum of electronic and thermal Enthalpies -953.464042 Eh
Sum of electronic and thermal Free Energies -953.530674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7399 -5.4633 -1.4378 5.9112

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4357 -115.0804 -105.1146 -3.3263 -4.9332 1.0768

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