GENERAL INFO

Title: 000182276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -806.959459426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9272 1.6824 3.5411 4.3685

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8599 -102.8075 -108.4631 -8.0408 -13.3262 -7.6099

JOB |

Energies

Energy Value Units
SCF Done: -806.959422532 Eh
Zero-point correction 0.295278 Eh
Thermal correction to Energy 0.311649 Eh
Thermal correction to Enthalpy 0.312593 Eh
Thermal correction to Gibbs Free Energy 0.252327 Eh
Sum of electronic and zero-point Energies -806.664145 Eh
Sum of electronic and thermal Energies -806.647774 Eh
Sum of electronic and thermal Enthalpies -806.646830 Eh
Sum of electronic and thermal Free Energies -806.707095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3323 1.3953 -3.4201 4.3684

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2364 -110.5429 -105.8769 10.5908 -9.6952 10.9341

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