GENERAL INFO

Title: 000188297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -808.184007967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1242 2.8879 -1.6254 4.5543

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3802 -111.2368 -106.5954 -18.5218 -4.1382 -2.3569

JOB |

Energies

Energy Value Units
SCF Done: -808.184002902 Eh
Zero-point correction 0.318525 Eh
Thermal correction to Energy 0.335337 Eh
Thermal correction to Enthalpy 0.336281 Eh
Thermal correction to Gibbs Free Energy 0.276040 Eh
Sum of electronic and zero-point Energies -807.865477 Eh
Sum of electronic and thermal Energies -807.848666 Eh
Sum of electronic and thermal Enthalpies -807.847722 Eh
Sum of electronic and thermal Free Energies -807.907963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1679 -2.8282 1.6452 4.5543

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3401 -110.8208 -106.6561 18.6432 3.8554 -2.1480

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