GENERAL INFO

Title: 000222986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132243
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: -1072.42712883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6445 -0.7632 0.9871 2.0642

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1996 -137.1729 -124.3208 11.6508 -5.7618 -7.6119

JOB |

Energies

Energy Value Units
SCF Done: -1072.42699908 Eh
Zero-point correction 0.327477 Eh
Thermal correction to Energy 0.348386 Eh
Thermal correction to Enthalpy 0.349330 Eh
Thermal correction to Gibbs Free Energy 0.275174 Eh
Sum of electronic and zero-point Energies -1072.099522 Eh
Sum of electronic and thermal Energies -1072.078613 Eh
Sum of electronic and thermal Enthalpies -1072.077669 Eh
Sum of electronic and thermal Free Energies -1072.151825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6159 1.2761 0.1488 2.0644

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4560 -121.5053 -140.3213 -10.9380 -7.6447 -1.6447

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