GENERAL INFO

Title: 000164300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 O 5
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: -1268.91093675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7502 -3.6954 0.4002 9.5070

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8249 -173.5856 -168.7704 2.7881 -11.3833 2.8057

JOB |

Energies

Energy Value Units
SCF Done: -1268.91084059 Eh
Zero-point correction 0.481402 Eh
Thermal correction to Energy 0.509112 Eh
Thermal correction to Enthalpy 0.510056 Eh
Thermal correction to Gibbs Free Energy 0.423485 Eh
Sum of electronic and zero-point Energies -1268.429438 Eh
Sum of electronic and thermal Energies -1268.401729 Eh
Sum of electronic and thermal Enthalpies -1268.400785 Eh
Sum of electronic and thermal Free Energies -1268.487355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6540 -3.8099 0.9921 9.5075

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3031 -175.8208 -168.6176 -4.4424 -11.1084 -0.5370

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