GENERAL INFO

Title: 000129239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1033.37660129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4008 0.7632 -1.7244 3.8887

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9941 -117.3152 -130.4563 -8.8012 -15.7504 0.4744

JOB |

Energies

Energy Value Units
SCF Done: -1033.37656083 Eh
Zero-point correction 0.312221 Eh
Thermal correction to Energy 0.334720 Eh
Thermal correction to Enthalpy 0.335664 Eh
Thermal correction to Gibbs Free Energy 0.259509 Eh
Sum of electronic and zero-point Energies -1033.064340 Eh
Sum of electronic and thermal Energies -1033.041841 Eh
Sum of electronic and thermal Enthalpies -1033.040897 Eh
Sum of electronic and thermal Free Energies -1033.117052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3859 -0.3145 -1.8865 3.8887

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0251 -121.1442 -127.9430 -15.0884 -9.2012 -5.8148

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