GENERAL INFO

Title: 000068994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 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: -993.736515708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1656 -0.0020 -5.8256 5.8280

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2159 -113.2967 -145.5709 -0.0048 -11.2435 -0.0162

JOB |

Energies

Energy Value Units
SCF Done: -993.736535370 Eh
Zero-point correction 0.259813 Eh
Thermal correction to Energy 0.276444 Eh
Thermal correction to Enthalpy 0.277388 Eh
Thermal correction to Gibbs Free Energy 0.215221 Eh
Sum of electronic and zero-point Energies -993.476722 Eh
Sum of electronic and thermal Energies -993.460091 Eh
Sum of electronic and thermal Enthalpies -993.459147 Eh
Sum of electronic and thermal Free Energies -993.521314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0074 0.0000 -5.8280 5.8280

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6278 -113.2970 -145.6259 0.0005 -10.5874 0.0005

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