GENERAL INFO

Title: 000129678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 O 3
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: -845.081244566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1545 1.6207 -3.3223 4.2786

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5269 -108.2215 -115.9003 3.6741 -2.2294 3.1558

JOB |

Energies

Energy Value Units
SCF Done: -845.081201880 Eh
Zero-point correction 0.301607 Eh
Thermal correction to Energy 0.319636 Eh
Thermal correction to Enthalpy 0.320580 Eh
Thermal correction to Gibbs Free Energy 0.253275 Eh
Sum of electronic and zero-point Energies -844.779594 Eh
Sum of electronic and thermal Energies -844.761566 Eh
Sum of electronic and thermal Enthalpies -844.760622 Eh
Sum of electronic and thermal Free Energies -844.827927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8821 3.1467 2.2041 4.2781

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8530 -113.0913 -111.5998 -2.5193 0.8519 -5.1220

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