GENERAL INFO

Title: 000145001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 10 O 4
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: -953.477936369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1722 0.0005 0.0005 0.1722

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1530 -115.9610 -121.0793 -0.0024 -0.0007 -0.0082

JOB |

Energies

Energy Value Units
SCF Done: -953.477936364 Eh
Zero-point correction 0.223301 Eh
Thermal correction to Energy 0.238165 Eh
Thermal correction to Enthalpy 0.239109 Eh
Thermal correction to Gibbs Free Energy 0.180557 Eh
Sum of electronic and zero-point Energies -953.254636 Eh
Sum of electronic and thermal Energies -953.239772 Eh
Sum of electronic and thermal Enthalpies -953.238828 Eh
Sum of electronic and thermal Free Energies -953.297380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1722 0.0005 0.0005 0.1722

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1668 -115.9610 -121.0793 -0.0026 -0.0003 0.0002

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