GENERAL INFO

Title: 000272829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22O4
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: -960.684987501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6278 1.5831 2.7268 4.1045

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4852 -112.8159 -132.2726 -8.1491 -12.0113 1.2960

JOB |

Energies

Energy Value Units
SCF Done: -960.684835240 Eh
Zero-point correction 0.357207 Eh
Thermal correction to Energy 0.376644 Eh
Thermal correction to Enthalpy 0.377588 Eh
Thermal correction to Gibbs Free Energy 0.309096 Eh
Sum of electronic and zero-point Energies -960.327628 Eh
Sum of electronic and thermal Energies -960.308191 Eh
Sum of electronic and thermal Enthalpies -960.307247 Eh
Sum of electronic and thermal Free Energies -960.375739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6969 1.8652 2.4675 4.1038

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5082 -113.6189 -130.9176 -9.2696 -12.5247 0.2672

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