GENERAL INFO

Title: 000188023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 O 3
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: -802.232066916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7694 1.1186 0.0047 3.9319

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8935 -104.9680 -106.0194 -2.1020 0.0205 0.0673

JOB |

Energies

Energy Value Units
SCF Done: -802.232062212 Eh
Zero-point correction 0.206994 Eh
Thermal correction to Energy 0.221326 Eh
Thermal correction to Enthalpy 0.222270 Eh
Thermal correction to Gibbs Free Energy 0.165475 Eh
Sum of electronic and zero-point Energies -802.025069 Eh
Sum of electronic and thermal Energies -802.010736 Eh
Sum of electronic and thermal Enthalpies -802.009792 Eh
Sum of electronic and thermal Free Energies -802.066587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7873 1.0570 0.0050 3.9320

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7287 -104.9546 -106.0195 -2.6087 0.0169 0.0659

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