GENERAL INFO

Title: 000245512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24O2
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: -925.694851391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 1.2511 -0.0003 1.2511

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1302 -133.0041 -125.2219 0.0010 20.1143 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -925.694721499 Eh
Zero-point correction 0.384350 Eh
Thermal correction to Energy 0.407095 Eh
Thermal correction to Enthalpy 0.408040 Eh
Thermal correction to Gibbs Free Energy 0.330900 Eh
Sum of electronic and zero-point Energies -925.310371 Eh
Sum of electronic and thermal Energies -925.287626 Eh
Sum of electronic and thermal Enthalpies -925.286682 Eh
Sum of electronic and thermal Free Energies -925.363821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 1.2518 -0.0001 1.2518

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3784 -132.8729 -129.9745 0.0010 17.0672 0.0005

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