GENERAL INFO

Title: 000239527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18O2
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: -922.210417060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0418 0.7955 -1.0462 1.3150

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3260 -114.4513 -136.4896 1.8553 -6.1086 1.7366

JOB |

Energies

Energy Value Units
SCF Done: -922.210410232 Eh
Zero-point correction 0.324263 Eh
Thermal correction to Energy 0.341975 Eh
Thermal correction to Enthalpy 0.342919 Eh
Thermal correction to Gibbs Free Energy 0.277444 Eh
Sum of electronic and zero-point Energies -921.886147 Eh
Sum of electronic and thermal Energies -921.868435 Eh
Sum of electronic and thermal Enthalpies -921.867491 Eh
Sum of electronic and thermal Free Energies -921.932967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0481 0.6976 1.1135 1.3149

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3222 -114.3116 -136.6695 -1.1197 -6.0134 0.2994

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