GENERAL INFO

Title: 000247307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H30O3
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: -1042.55387907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6547 2.3288 1.2219 2.7101

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.0132 -143.3136 -142.1148 8.9144 26.1925 -1.3699

JOB |

Energies

Energy Value Units
SCF Done: -1042.55400106 Eh
Zero-point correction 0.470069 Eh
Thermal correction to Energy 0.491438 Eh
Thermal correction to Enthalpy 0.492382 Eh
Thermal correction to Gibbs Free Energy 0.421154 Eh
Sum of electronic and zero-point Energies -1042.083932 Eh
Sum of electronic and thermal Energies -1042.062563 Eh
Sum of electronic and thermal Enthalpies -1042.061619 Eh
Sum of electronic and thermal Free Energies -1042.132847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6597 2.2064 -1.4281 2.7098

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.5200 -143.0391 -141.8360 -6.7299 26.1528 1.4792

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