GENERAL INFO

Title: 000264732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18O4
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: -1072.45137403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9622 -5.7139 2.1221 8.5264

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2357 -127.5640 -141.1144 11.2816 2.5132 -3.6925

JOB |

Energies

Energy Value Units
SCF Done: -1072.45137570 Eh
Zero-point correction 0.329106 Eh
Thermal correction to Energy 0.350234 Eh
Thermal correction to Enthalpy 0.351178 Eh
Thermal correction to Gibbs Free Energy 0.278188 Eh
Sum of electronic and zero-point Energies -1072.122269 Eh
Sum of electronic and thermal Energies -1072.101142 Eh
Sum of electronic and thermal Enthalpies -1072.100198 Eh
Sum of electronic and thermal Free Energies -1072.173188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0503 5.6332 -2.0884 8.5264

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2595 -128.2917 -141.1489 -11.4811 -2.6262 -3.4981

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