GENERAL INFO

Title: 000129819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67021
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: -847.412859114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1180 -1.2249 1.6433 3.7313

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4877 -106.0401 -113.3203 9.1077 -2.6205 2.6811

JOB |

Energies

Energy Value Units
SCF Done: -847.412864013 Eh
Zero-point correction 0.346271 Eh
Thermal correction to Energy 0.364553 Eh
Thermal correction to Enthalpy 0.365497 Eh
Thermal correction to Gibbs Free Energy 0.296671 Eh
Sum of electronic and zero-point Energies -847.066593 Eh
Sum of electronic and thermal Energies -847.048311 Eh
Sum of electronic and thermal Enthalpies -847.047367 Eh
Sum of electronic and thermal Free Energies -847.116193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0947 1.7397 -1.1480 3.7312

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3931 -108.7577 -110.6126 -9.3840 -0.6475 4.5306

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