GENERAL INFO

Title: 000001880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -877.390035569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3097 4.3456 0.2087 6.1238

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6016 -113.9531 -112.9229 -1.4676 1.0324 -2.6023

JOB |

Energies

Energy Value Units
SCF Done: -877.390031675 Eh
Zero-point correction 0.211234 Eh
Thermal correction to Energy 0.226468 Eh
Thermal correction to Enthalpy 0.227413 Eh
Thermal correction to Gibbs Free Energy 0.168483 Eh
Sum of electronic and zero-point Energies -877.178798 Eh
Sum of electronic and thermal Energies -877.163563 Eh
Sum of electronic and thermal Enthalpies -877.162619 Eh
Sum of electronic and thermal Free Energies -877.221549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2477 -4.4003 0.3118 6.1239

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1773 -114.1731 -113.0929 -1.2291 -0.9201 2.6373

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