GENERAL INFO

Title: 000173380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: -1116.44818484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1245 0.7521 -1.6955 2.1691

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.5465 -145.4299 -156.7593 -11.8613 13.1573 -4.5630

JOB |

Energies

Energy Value Units
SCF Done: -1116.44817559 Eh
Zero-point correction 0.447593 Eh
Thermal correction to Energy 0.471283 Eh
Thermal correction to Enthalpy 0.472227 Eh
Thermal correction to Gibbs Free Energy 0.394770 Eh
Sum of electronic and zero-point Energies -1116.000583 Eh
Sum of electronic and thermal Energies -1115.976893 Eh
Sum of electronic and thermal Enthalpies -1115.975948 Eh
Sum of electronic and thermal Free Energies -1116.053405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1122 0.5749 -1.7720 2.1697

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.2171 -146.3511 -155.5244 -9.4590 13.7943 -5.8594

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