GENERAL INFO

Title: 000170778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 O 4
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: -1116.44820260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6312 -0.1655 -2.0117 5.0520

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7259 -142.9396 -155.5444 -0.5691 30.2943 -4.7298

JOB |

Energies

Energy Value Units
SCF Done: -1116.44803122 Eh
Zero-point correction 0.447017 Eh
Thermal correction to Energy 0.470833 Eh
Thermal correction to Enthalpy 0.471777 Eh
Thermal correction to Gibbs Free Energy 0.394849 Eh
Sum of electronic and zero-point Energies -1116.001014 Eh
Sum of electronic and thermal Energies -1115.977198 Eh
Sum of electronic and thermal Enthalpies -1115.976254 Eh
Sum of electronic and thermal Free Energies -1116.053182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7061 0.3538 -1.8052 5.0528

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5381 -141.2380 -159.4803 -5.1529 30.5947 -3.3414

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