GENERAL INFO

Title: 000226024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28O5
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: -1191.61588198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2058 -4.1505 0.4976 4.7265

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.1352 -147.9766 -157.2093 0.0016 -15.1408 -1.2795

JOB |

Energies

Energy Value Units
SCF Done: -1191.61588493 Eh
Zero-point correction 0.450032 Eh
Thermal correction to Energy 0.474794 Eh
Thermal correction to Enthalpy 0.475738 Eh
Thermal correction to Gibbs Free Energy 0.398463 Eh
Sum of electronic and zero-point Energies -1191.165852 Eh
Sum of electronic and thermal Energies -1191.141091 Eh
Sum of electronic and thermal Enthalpies -1191.140147 Eh
Sum of electronic and thermal Free Energies -1191.217422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2000 4.1466 0.5519 4.7265

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.2396 -147.9881 -157.3710 0.1659 15.5380 1.3396

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