GENERAL INFO

Title: 000158688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 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: -1035.84300137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2613 -2.6740 1.3405 3.7497

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2187 -127.1082 -131.7542 -10.1795 -12.5346 -1.5075

JOB |

Energies

Energy Value Units
SCF Done: -1035.84285233 Eh
Zero-point correction 0.359250 Eh
Thermal correction to Energy 0.381324 Eh
Thermal correction to Enthalpy 0.382268 Eh
Thermal correction to Gibbs Free Energy 0.305057 Eh
Sum of electronic and zero-point Energies -1035.483603 Eh
Sum of electronic and thermal Energies -1035.461529 Eh
Sum of electronic and thermal Enthalpies -1035.460584 Eh
Sum of electronic and thermal Free Energies -1035.537795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2341 2.2656 1.9842 3.7499

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5041 -127.5221 -130.2510 -12.7532 9.6113 1.8176

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