GENERAL INFO

Title: 000150108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 O 5
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: -957.210559898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6296 -1.2589 0.4902 3.8729

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3697 -120.6848 -114.5136 15.3162 -6.5455 1.6957

JOB |

Energies

Energy Value Units
SCF Done: -957.210532875 Eh
Zero-point correction 0.302340 Eh
Thermal correction to Energy 0.321266 Eh
Thermal correction to Enthalpy 0.322210 Eh
Thermal correction to Gibbs Free Energy 0.256256 Eh
Sum of electronic and zero-point Energies -956.908193 Eh
Sum of electronic and thermal Energies -956.889267 Eh
Sum of electronic and thermal Enthalpies -956.888323 Eh
Sum of electronic and thermal Free Energies -956.954277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5674 1.4458 0.4302 3.8732

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2786 -120.0968 -113.9594 15.6142 0.4766 0.6033

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