GENERAL INFO

Title: 000177996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104846
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: -953.727421550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5786 3.9942 6.5899 8.1258

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4550 -109.6899 -116.8638 -2.7872 -3.8471 5.0848

JOB |

Energies

Energy Value Units
SCF Done: -953.727386699 Eh
Zero-point correction 0.236724 Eh
Thermal correction to Energy 0.253807 Eh
Thermal correction to Enthalpy 0.254752 Eh
Thermal correction to Gibbs Free Energy 0.190803 Eh
Sum of electronic and zero-point Energies -953.490663 Eh
Sum of electronic and thermal Energies -953.473579 Eh
Sum of electronic and thermal Enthalpies -953.472635 Eh
Sum of electronic and thermal Free Energies -953.536584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3607 -4.7770 -6.4319 8.1265

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1181 -107.7671 -116.8013 2.6368 4.6070 5.2839

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