GENERAL INFO

Title: 000250202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H34O4
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: -1158.10486880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4800 0.7740 -1.9463 2.1489

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1144 -149.4400 -163.3786 1.8046 -5.1158 4.7182

JOB |

Energies

Energy Value Units
SCF Done: -1158.10496192 Eh
Zero-point correction 0.519609 Eh
Thermal correction to Energy 0.545626 Eh
Thermal correction to Enthalpy 0.546571 Eh
Thermal correction to Gibbs Free Energy 0.463867 Eh
Sum of electronic and zero-point Energies -1157.585353 Eh
Sum of electronic and thermal Energies -1157.559336 Eh
Sum of electronic and thermal Enthalpies -1157.558391 Eh
Sum of electronic and thermal Free Energies -1157.641095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5193 0.9563 1.8533 2.1491

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3832 -150.2784 -162.2251 -2.3562 -5.2646 -5.7563

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