GENERAL INFO

Title: 000190433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 O 6
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: -1221.58963543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0867 1.8334 0.9072 2.9220

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8228 -136.6703 -158.3132 12.5738 2.9136 3.1438

JOB |

Energies

Energy Value Units
SCF Done: -1221.58964125 Eh
Zero-point correction 0.317428 Eh
Thermal correction to Energy 0.337692 Eh
Thermal correction to Enthalpy 0.338636 Eh
Thermal correction to Gibbs Free Energy 0.270335 Eh
Sum of electronic and zero-point Energies -1221.272213 Eh
Sum of electronic and thermal Energies -1221.251949 Eh
Sum of electronic and thermal Enthalpies -1221.251005 Eh
Sum of electronic and thermal Free Energies -1221.319306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1312 1.7862 0.8984 2.9223

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1382 -137.3660 -158.3651 13.7872 2.7603 2.8892

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