GENERAL INFO

Title: 000011055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6194
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: -877.375109517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9442 3.1703 0.0892 3.7201

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1378 -121.7719 -113.1072 -6.8399 0.7873 -2.8023

JOB |

Energies

Energy Value Units
SCF Done: -877.375097065 Eh
Zero-point correction 0.210430 Eh
Thermal correction to Energy 0.225788 Eh
Thermal correction to Enthalpy 0.226732 Eh
Thermal correction to Gibbs Free Energy 0.167383 Eh
Sum of electronic and zero-point Energies -877.164667 Eh
Sum of electronic and thermal Energies -877.149309 Eh
Sum of electronic and thermal Enthalpies -877.148365 Eh
Sum of electronic and thermal Free Energies -877.207714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0182 3.1188 -0.1966 3.7200

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2837 -121.1903 -113.3295 7.8617 0.2836 3.1092

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