GENERAL INFO

Title: 000190123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1075.94794127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1281 3.0025 -0.3923 3.2313

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0284 -141.8053 -141.8059 2.6696 14.1548 2.3293

JOB |

Energies

Energy Value Units
SCF Done: -1075.94784130 Eh
Zero-point correction 0.390003 Eh
Thermal correction to Energy 0.415313 Eh
Thermal correction to Enthalpy 0.416257 Eh
Thermal correction to Gibbs Free Energy 0.331455 Eh
Sum of electronic and zero-point Energies -1075.557838 Eh
Sum of electronic and thermal Energies -1075.532528 Eh
Sum of electronic and thermal Enthalpies -1075.531584 Eh
Sum of electronic and thermal Free Energies -1075.616386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3269 2.9063 0.4793 3.2307

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1769 -141.4588 -144.3719 -4.2219 13.0416 -2.7862

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