GENERAL INFO

Title: 000287005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185193
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: -1072.46795289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -7.3065 0.0000 7.3065

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3828 -157.9527 -123.4935 0.0012 -1.3672 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1072.46797949 Eh
Zero-point correction 0.330409 Eh
Thermal correction to Energy 0.350283 Eh
Thermal correction to Enthalpy 0.351228 Eh
Thermal correction to Gibbs Free Energy 0.281666 Eh
Sum of electronic and zero-point Energies -1072.137570 Eh
Sum of electronic and thermal Energies -1072.117696 Eh
Sum of electronic and thermal Enthalpies -1072.116752 Eh
Sum of electronic and thermal Free Energies -1072.186313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3074 0.0000 0.0000 7.3074

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4401 -142.5284 -125.3473 0.0000 0.0000 -6.1007

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