GENERAL INFO

Title: 000275881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H8O4
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: -876.217919415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0012 -7.8820 7.8820

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2182 -114.8394 -114.1483 14.4321 -0.0023 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -876.217909321 Eh
Zero-point correction 0.189433 Eh
Thermal correction to Energy 0.203278 Eh
Thermal correction to Enthalpy 0.204223 Eh
Thermal correction to Gibbs Free Energy 0.148167 Eh
Sum of electronic and zero-point Energies -876.028476 Eh
Sum of electronic and thermal Energies -876.014631 Eh
Sum of electronic and thermal Enthalpies -876.013687 Eh
Sum of electronic and thermal Free Energies -876.069742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -7.8818 -0.0001 7.8818

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9122 -113.9299 -115.1459 0.0002 -14.1434 0.0000

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