GENERAL INFO

Title: 000107397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 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: -1042.48242811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0345 -0.5311 -2.9615 7.6509

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1409 -134.8442 -154.9011 2.1486 -13.0661 -1.2315

JOB |

Energies

Energy Value Units
SCF Done: -1042.48245422 Eh
Zero-point correction 0.465411 Eh
Thermal correction to Energy 0.488963 Eh
Thermal correction to Enthalpy 0.489908 Eh
Thermal correction to Gibbs Free Energy 0.413821 Eh
Sum of electronic and zero-point Energies -1042.017044 Eh
Sum of electronic and thermal Energies -1041.993491 Eh
Sum of electronic and thermal Enthalpies -1041.992547 Eh
Sum of electronic and thermal Free Energies -1042.068633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9857 0.8943 2.9895 7.6510

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7529 -135.4407 -154.8224 -0.7520 13.7883 -3.6467

Report data Creative Commons License
This HTML file Creative Commons License