GENERAL INFO

Title: 000099899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -809.373149174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9352 1.1041 -2.8474 3.6155

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2434 -103.3381 -111.2541 6.7399 9.1299 -10.1059

JOB |

Energies

Energy Value Units
SCF Done: -809.373098101 Eh
Zero-point correction 0.337847 Eh
Thermal correction to Energy 0.356141 Eh
Thermal correction to Enthalpy 0.357085 Eh
Thermal correction to Gibbs Free Energy 0.289713 Eh
Sum of electronic and zero-point Energies -809.035251 Eh
Sum of electronic and thermal Energies -809.016957 Eh
Sum of electronic and thermal Enthalpies -809.016013 Eh
Sum of electronic and thermal Free Energies -809.083385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4699 -2.2604 -2.4086 3.6154

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6556 -100.4053 -106.1104 -4.1571 -9.3955 2.6313

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