GENERAL INFO

Title: 000129394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1071.47594377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3921 -4.1928 2.4126 4.8532

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2608 -146.4055 -129.7290 -17.3813 5.1522 -2.5292

JOB |

Energies

Energy Value Units
SCF Done: -1071.47597004 Eh
Zero-point correction 0.320336 Eh
Thermal correction to Energy 0.341473 Eh
Thermal correction to Enthalpy 0.342417 Eh
Thermal correction to Gibbs Free Energy 0.269685 Eh
Sum of electronic and zero-point Energies -1071.155634 Eh
Sum of electronic and thermal Energies -1071.134497 Eh
Sum of electronic and thermal Enthalpies -1071.133553 Eh
Sum of electronic and thermal Free Energies -1071.206285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2366 -4.2667 2.3007 4.8533

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0996 -147.8579 -130.1355 -16.4389 4.4842 -2.3457

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