GENERAL INFO

Title: 000226752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22O4
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: -1074.86534232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0259 -0.8855 -0.2298 0.9152

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0622 -132.2587 -148.5375 -0.3971 -0.8921 1.9033

JOB |

Energies

Energy Value Units
SCF Done: -1074.86531278 Eh
Zero-point correction 0.367833 Eh
Thermal correction to Energy 0.393126 Eh
Thermal correction to Enthalpy 0.394070 Eh
Thermal correction to Gibbs Free Energy 0.306110 Eh
Sum of electronic and zero-point Energies -1074.497480 Eh
Sum of electronic and thermal Energies -1074.472187 Eh
Sum of electronic and thermal Enthalpies -1074.471242 Eh
Sum of electronic and thermal Free Energies -1074.559203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0230 0.9147 -0.0042 0.9150

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0588 -132.3953 -148.4283 0.6777 0.0289 -2.3316

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