GENERAL INFO

Title: 000241080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18O4
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: -958.245895973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4549 1.2881 -0.6469 1.5115

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2925 -122.4267 -112.7601 1.9992 4.6286 6.9852

JOB |

Energies

Energy Value Units
SCF Done: -958.245855422 Eh
Zero-point correction 0.309672 Eh
Thermal correction to Energy 0.329317 Eh
Thermal correction to Enthalpy 0.330262 Eh
Thermal correction to Gibbs Free Energy 0.257557 Eh
Sum of electronic and zero-point Energies -957.936183 Eh
Sum of electronic and thermal Energies -957.916538 Eh
Sum of electronic and thermal Enthalpies -957.915594 Eh
Sum of electronic and thermal Free Energies -957.988299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3173 0.7740 -1.2592 1.5118

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0582 -113.6187 -121.3500 3.2288 4.2904 6.9882

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