GENERAL INFO

Title: 000054216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: -847.425992995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0722 -1.5314 -2.0452 2.5560

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3135 -106.9479 -111.2809 -12.3369 -3.0948 -2.1652

JOB |

Energies

Energy Value Units
SCF Done: -847.425952362 Eh
Zero-point correction 0.343796 Eh
Thermal correction to Energy 0.363324 Eh
Thermal correction to Enthalpy 0.364268 Eh
Thermal correction to Gibbs Free Energy 0.291972 Eh
Sum of electronic and zero-point Energies -847.082156 Eh
Sum of electronic and thermal Energies -847.062629 Eh
Sum of electronic and thermal Enthalpies -847.061684 Eh
Sum of electronic and thermal Free Energies -847.133980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2460 1.2618 2.2090 2.5559

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4072 -110.0343 -112.4591 12.6036 4.3453 -3.2426

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