GENERAL INFO

Title: 000168943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 O 3
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: -1041.34641791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0573 2.5790 -0.9320 2.9391

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.9493 -138.2588 -140.9258 -9.9672 26.4919 1.1493

JOB |

Energies

Energy Value Units
SCF Done: -1041.34641817 Eh
Zero-point correction 0.447112 Eh
Thermal correction to Energy 0.468184 Eh
Thermal correction to Enthalpy 0.469129 Eh
Thermal correction to Gibbs Free Energy 0.398323 Eh
Sum of electronic and zero-point Energies -1040.899307 Eh
Sum of electronic and thermal Energies -1040.878234 Eh
Sum of electronic and thermal Enthalpies -1040.877290 Eh
Sum of electronic and thermal Free Energies -1040.948095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0629 2.5767 -0.9322 2.9390

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.8191 -138.1873 -141.1021 -9.9176 26.7898 1.1610

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