GENERAL INFO

Title: 000182461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 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: -1345.02770420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1208 -0.8970 -1.0013 2.5110

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9638 -186.0152 -174.7334 -10.7131 3.0573 4.8070

JOB |

Energies

Energy Value Units
SCF Done: -1345.02769602 Eh
Zero-point correction 0.489746 Eh
Thermal correction to Energy 0.520509 Eh
Thermal correction to Enthalpy 0.521453 Eh
Thermal correction to Gibbs Free Energy 0.426544 Eh
Sum of electronic and zero-point Energies -1344.537950 Eh
Sum of electronic and thermal Energies -1344.507187 Eh
Sum of electronic and thermal Enthalpies -1344.506243 Eh
Sum of electronic and thermal Free Energies -1344.601152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1039 0.9356 1.0022 2.5112

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.0380 -186.1230 -174.9268 10.8968 -3.0498 4.8711

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