GENERAL INFO

Title: 000226160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22O3
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: -847.463680221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1487 -1.4698 0.8556 3.5786

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6024 -110.0814 -110.3930 -6.4624 4.0046 3.5761

JOB |

Energies

Energy Value Units
SCF Done: -847.463676708 Eh
Zero-point correction 0.347881 Eh
Thermal correction to Energy 0.366170 Eh
Thermal correction to Enthalpy 0.367114 Eh
Thermal correction to Gibbs Free Energy 0.301764 Eh
Sum of electronic and zero-point Energies -847.115796 Eh
Sum of electronic and thermal Energies -847.097507 Eh
Sum of electronic and thermal Enthalpies -847.096563 Eh
Sum of electronic and thermal Free Energies -847.161913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1546 -1.4596 -0.8514 3.5787

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4074 -109.8849 -110.3969 6.4880 4.1232 -3.4796

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