GENERAL INFO

Title: 000152349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 O 1
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: -850.602194202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0852 -1.1332 0.4925 1.6445

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6366 -108.3692 -123.9956 -0.4894 -0.1330 -3.5733

JOB |

Energies

Energy Value Units
SCF Done: -850.602203118 Eh
Zero-point correction 0.385151 Eh
Thermal correction to Energy 0.404478 Eh
Thermal correction to Enthalpy 0.405423 Eh
Thermal correction to Gibbs Free Energy 0.335909 Eh
Sum of electronic and zero-point Energies -850.217052 Eh
Sum of electronic and thermal Energies -850.197725 Eh
Sum of electronic and thermal Enthalpies -850.196780 Eh
Sum of electronic and thermal Free Energies -850.266295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9500 1.2768 -0.4145 1.6446

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6345 -108.9952 -123.5560 -2.3764 0.1610 -4.4103

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