GENERAL INFO

Title: 000157862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: -922.635664135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2416 0.1583 0.7939 2.3833

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9184 -118.0072 -116.5632 -1.0138 15.9990 -0.5877

JOB |

Energies

Energy Value Units
SCF Done: -922.635667577 Eh
Zero-point correction 0.350542 Eh
Thermal correction to Energy 0.370491 Eh
Thermal correction to Enthalpy 0.371435 Eh
Thermal correction to Gibbs Free Energy 0.301351 Eh
Sum of electronic and zero-point Energies -922.285125 Eh
Sum of electronic and thermal Energies -922.265177 Eh
Sum of electronic and thermal Enthalpies -922.264233 Eh
Sum of electronic and thermal Free Energies -922.334316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2501 -0.2502 -0.7455 2.3835

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0123 -118.0911 -116.8700 -0.6319 -15.9260 -0.3289

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