GENERAL INFO

Title: 000140620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72577
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: -922.618439966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0978 -0.4989 2.6069 2.6560

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6703 -114.9317 -123.2105 -1.7589 -2.4150 3.6734

JOB |

Energies

Energy Value Units
SCF Done: -922.618439913 Eh
Zero-point correction 0.346990 Eh
Thermal correction to Energy 0.369254 Eh
Thermal correction to Enthalpy 0.370199 Eh
Thermal correction to Gibbs Free Energy 0.292791 Eh
Sum of electronic and zero-point Energies -922.271450 Eh
Sum of electronic and thermal Energies -922.249186 Eh
Sum of electronic and thermal Enthalpies -922.248241 Eh
Sum of electronic and thermal Free Energies -922.325649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1229 0.3205 2.6336 2.6559

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1766 -113.8391 -123.9695 3.7211 2.3394 -2.2508

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