GENERAL INFO

Title: 000255692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H32O4
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: -1118.85560151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5052 2.8965 0.9465 3.0888

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6621 -148.7181 -156.1786 -13.0601 -17.4608 3.9714

JOB |

Energies

Energy Value Units
SCF Done: -1118.85550940 Eh
Zero-point correction 0.493517 Eh
Thermal correction to Energy 0.518239 Eh
Thermal correction to Enthalpy 0.519184 Eh
Thermal correction to Gibbs Free Energy 0.438841 Eh
Sum of electronic and zero-point Energies -1118.361992 Eh
Sum of electronic and thermal Energies -1118.337270 Eh
Sum of electronic and thermal Enthalpies -1118.336326 Eh
Sum of electronic and thermal Free Energies -1118.416668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4477 2.7690 -1.2938 3.0890

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0309 -149.9591 -155.3467 10.9761 -19.0005 -4.4293

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