GENERAL INFO

Title: 000041488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 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: -964.020404673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2212 1.5022 -0.0438 1.5191

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5929 -137.1990 -127.1320 0.8169 -10.6302 -9.1455

JOB |

Energies

Energy Value Units
SCF Done: -964.020421263 Eh
Zero-point correction 0.405903 Eh
Thermal correction to Energy 0.429113 Eh
Thermal correction to Enthalpy 0.430057 Eh
Thermal correction to Gibbs Free Energy 0.353230 Eh
Sum of electronic and zero-point Energies -963.614518 Eh
Sum of electronic and thermal Energies -963.591309 Eh
Sum of electronic and thermal Enthalpies -963.590364 Eh
Sum of electronic and thermal Free Energies -963.667191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3129 1.4804 -0.1334 1.5189

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6283 -138.2224 -126.2365 1.8435 -10.0563 -9.0831

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