GENERAL INFO

Title: 000237210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O4
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: -844.096027824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0677 0.5030 -0.3222 2.1523

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2963 -106.8218 -108.9588 1.2618 0.6601 -0.5505

JOB |

Energies

Energy Value Units
SCF Done: -844.096068936 Eh
Zero-point correction 0.293621 Eh
Thermal correction to Energy 0.311736 Eh
Thermal correction to Enthalpy 0.312680 Eh
Thermal correction to Gibbs Free Energy 0.243767 Eh
Sum of electronic and zero-point Energies -843.802448 Eh
Sum of electronic and thermal Energies -843.784333 Eh
Sum of electronic and thermal Enthalpies -843.783389 Eh
Sum of electronic and thermal Free Energies -843.852302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0694 0.5604 -0.1864 2.1520

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8706 -106.7642 -108.9816 1.3729 1.6936 0.2582

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