GENERAL INFO

Title: 000250969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155417
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: -996.321297270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2555 1.5882 0.0464 1.6093

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2485 -120.3535 -125.8610 -4.1783 1.7206 -2.7203

JOB |

Energies

Energy Value Units
SCF Done: -996.321284595 Eh
Zero-point correction 0.317428 Eh
Thermal correction to Energy 0.337556 Eh
Thermal correction to Enthalpy 0.338501 Eh
Thermal correction to Gibbs Free Energy 0.265880 Eh
Sum of electronic and zero-point Energies -996.003856 Eh
Sum of electronic and thermal Energies -995.983728 Eh
Sum of electronic and thermal Enthalpies -995.982784 Eh
Sum of electronic and thermal Free Energies -996.055405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4932 -1.5090 0.2615 1.6090

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0455 -120.7777 -126.3602 -3.6178 -1.5443 1.4552

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