GENERAL INFO

Title: 000264394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22O
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: -849.410361071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0137 1.5724 -1.5590 2.2143

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7293 -118.9057 -123.9010 -2.7155 3.3465 9.8749

JOB |

Energies

Energy Value Units
SCF Done: -849.410461734 Eh
Zero-point correction 0.364085 Eh
Thermal correction to Energy 0.381679 Eh
Thermal correction to Enthalpy 0.382624 Eh
Thermal correction to Gibbs Free Energy 0.319528 Eh
Sum of electronic and zero-point Energies -849.046377 Eh
Sum of electronic and thermal Energies -849.028782 Eh
Sum of electronic and thermal Enthalpies -849.027838 Eh
Sum of electronic and thermal Free Energies -849.090934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3917 -1.6548 -1.4192 2.2149

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1633 -119.2848 -122.3391 -3.0784 -5.6943 -9.1743

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