GENERAL INFO

Title: 000267586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165060
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: -847.462237417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1820 -0.1791 -2.2550 3.1429

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0980 -108.0840 -113.2767 3.2878 14.9585 1.6570

JOB |

Energies

Energy Value Units
SCF Done: -847.462226796 Eh
Zero-point correction 0.345296 Eh
Thermal correction to Energy 0.363920 Eh
Thermal correction to Enthalpy 0.364864 Eh
Thermal correction to Gibbs Free Energy 0.298710 Eh
Sum of electronic and zero-point Energies -847.116930 Eh
Sum of electronic and thermal Energies -847.098307 Eh
Sum of electronic and thermal Enthalpies -847.097363 Eh
Sum of electronic and thermal Free Energies -847.163517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2005 -0.1199 2.2411 3.1431

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8082 -108.2192 -113.3802 -3.7273 15.3234 -1.5145

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