GENERAL INFO

Title: 000288793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22O2
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: -924.520045098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8830 1.6462 1.7738 2.5761

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6909 -127.4765 -133.1665 1.1393 -3.9255 -4.4523

JOB |

Energies

Energy Value Units
SCF Done: -924.520000446 Eh
Zero-point correction 0.364364 Eh
Thermal correction to Energy 0.384233 Eh
Thermal correction to Enthalpy 0.385177 Eh
Thermal correction to Gibbs Free Energy 0.317057 Eh
Sum of electronic and zero-point Energies -924.155637 Eh
Sum of electronic and thermal Energies -924.135768 Eh
Sum of electronic and thermal Enthalpies -924.134824 Eh
Sum of electronic and thermal Free Energies -924.202944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8492 1.5069 1.9090 2.5761

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5447 -126.8343 -133.9785 1.2419 -3.8746 -3.7838

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