GENERAL INFO

Title: 000003754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1109.49735370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5984 -0.2184 1.5922 1.7149

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7637 -157.0552 -123.5058 2.9528 -10.8375 1.6572

JOB |

Energies

Energy Value Units
SCF Done: -1109.49731930 Eh
Zero-point correction 0.325088 Eh
Thermal correction to Energy 0.346907 Eh
Thermal correction to Enthalpy 0.347852 Eh
Thermal correction to Gibbs Free Energy 0.271821 Eh
Sum of electronic and zero-point Energies -1109.172231 Eh
Sum of electronic and thermal Energies -1109.150412 Eh
Sum of electronic and thermal Enthalpies -1109.149468 Eh
Sum of electronic and thermal Free Energies -1109.225499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6254 -1.0225 -1.2264 1.7149

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4789 -149.3315 -131.6841 -8.1348 -7.5874 14.1133

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