GENERAL INFO

Title: 000184072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 O 3
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: -846.245965975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1304 0.8792 -2.1051 2.5460

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1581 -107.1719 -116.5916 1.9396 -2.4135 5.5208

JOB |

Energies

Energy Value Units
SCF Done: -846.245974504 Eh
Zero-point correction 0.327763 Eh
Thermal correction to Energy 0.343983 Eh
Thermal correction to Enthalpy 0.344927 Eh
Thermal correction to Gibbs Free Energy 0.281636 Eh
Sum of electronic and zero-point Energies -845.918211 Eh
Sum of electronic and thermal Energies -845.901992 Eh
Sum of electronic and thermal Enthalpies -845.901048 Eh
Sum of electronic and thermal Free Energies -845.964338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0438 0.4678 -2.2743 2.5458

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1467 -106.1391 -117.4778 1.0448 -3.5937 4.2887

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