GENERAL INFO

Title: 000271742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171829
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: -960.676918406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1357 1.9545 -2.5386 3.2067

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5702 -119.3593 -129.1368 1.9282 -6.9668 1.5433

JOB |

Energies

Energy Value Units
SCF Done: -960.676921731 Eh
Zero-point correction 0.353992 Eh
Thermal correction to Energy 0.375691 Eh
Thermal correction to Enthalpy 0.376636 Eh
Thermal correction to Gibbs Free Energy 0.301410 Eh
Sum of electronic and zero-point Energies -960.322929 Eh
Sum of electronic and thermal Energies -960.301230 Eh
Sum of electronic and thermal Enthalpies -960.300286 Eh
Sum of electronic and thermal Free Energies -960.375511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1558 -2.3731 2.1510 3.2067

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6685 -120.1716 -128.1749 -2.8313 6.3951 3.1240

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