GENERAL INFO

Title: 000226429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26O
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: -775.689587274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5756 -2.9312 -0.0523 3.9024

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4888 -113.8266 -117.5560 13.4581 2.1384 -0.2367

JOB |

Energies

Energy Value Units
SCF Done: -775.689581538 Eh
Zero-point correction 0.391908 Eh
Thermal correction to Energy 0.412359 Eh
Thermal correction to Enthalpy 0.413303 Eh
Thermal correction to Gibbs Free Energy 0.343402 Eh
Sum of electronic and zero-point Energies -775.297673 Eh
Sum of electronic and thermal Energies -775.277223 Eh
Sum of electronic and thermal Enthalpies -775.276279 Eh
Sum of electronic and thermal Free Energies -775.346180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7064 -2.8114 -0.0091 3.9024

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0103 -112.2496 -117.6390 -13.2187 1.8343 1.4466

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