GENERAL INFO

Title: 000005753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 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: -1117.64880442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2078 3.6875 0.5151 4.3286

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.3022 -154.6521 -148.3505 -6.9451 15.7312 -0.1255

JOB |

Energies

Energy Value Units
SCF Done: -1117.64881102 Eh
Zero-point correction 0.471082 Eh
Thermal correction to Energy 0.495000 Eh
Thermal correction to Enthalpy 0.495944 Eh
Thermal correction to Gibbs Free Energy 0.419438 Eh
Sum of electronic and zero-point Energies -1117.177729 Eh
Sum of electronic and thermal Energies -1117.153811 Eh
Sum of electronic and thermal Enthalpies -1117.152867 Eh
Sum of electronic and thermal Free Energies -1117.229373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1954 3.7010 0.4699 4.3287

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.2566 -154.3359 -148.7685 -6.3153 16.8261 0.0377

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