GENERAL INFO

Title: 000286814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O4
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: -996.195088641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9441 0.5407 -1.2311 2.3638

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3471 -104.6646 -135.2652 -9.7046 6.6123 3.6905

JOB |

Energies

Energy Value Units
SCF Done: -996.195076953 Eh
Zero-point correction 0.311688 Eh
Thermal correction to Energy 0.333761 Eh
Thermal correction to Enthalpy 0.334705 Eh
Thermal correction to Gibbs Free Energy 0.260180 Eh
Sum of electronic and zero-point Energies -995.883389 Eh
Sum of electronic and thermal Energies -995.861316 Eh
Sum of electronic and thermal Enthalpies -995.860372 Eh
Sum of electronic and thermal Free Energies -995.934897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9774 -0.5475 1.1745 2.3642

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4011 -104.6064 -134.8611 9.8961 -6.7793 5.0881

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