GENERAL INFO

Title: 000101788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82484
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: -1042.51289862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8297 -1.2752 0.4096 4.0571

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.1259 -142.9395 -142.7351 -3.4706 -23.0270 4.0255

JOB |

Energies

Energy Value Units
SCF Done: -1042.51289799 Eh
Zero-point correction 0.466523 Eh
Thermal correction to Energy 0.489638 Eh
Thermal correction to Enthalpy 0.490583 Eh
Thermal correction to Gibbs Free Energy 0.416042 Eh
Sum of electronic and zero-point Energies -1042.046375 Eh
Sum of electronic and thermal Energies -1042.023260 Eh
Sum of electronic and thermal Enthalpies -1042.022315 Eh
Sum of electronic and thermal Free Energies -1042.096856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8359 1.2524 -0.4209 4.0570

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.3571 -142.6325 -143.1077 3.7182 23.2690 4.0426

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