GENERAL INFO

Title: 000298285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20O4
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: -1035.54519289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1539 -3.6815 0.3373 3.7001

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5406 -110.9638 -142.0246 0.4068 0.9994 -5.4449

JOB |

Energies

Energy Value Units
SCF Done: -1035.54520910 Eh
Zero-point correction 0.346767 Eh
Thermal correction to Energy 0.366342 Eh
Thermal correction to Enthalpy 0.367286 Eh
Thermal correction to Gibbs Free Energy 0.295977 Eh
Sum of electronic and zero-point Energies -1035.198442 Eh
Sum of electronic and thermal Energies -1035.178867 Eh
Sum of electronic and thermal Enthalpies -1035.177923 Eh
Sum of electronic and thermal Free Energies -1035.249232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1359 -3.6722 -0.4321 3.7001

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5110 -111.7637 -141.7479 -0.2534 0.5448 6.2608

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