GENERAL INFO

Title: 000158135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97216
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: -963.982365455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6724 -1.6618 0.7147 2.4635

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2575 -130.1073 -133.3174 4.3026 9.2421 5.1508

JOB |

Energies

Energy Value Units
SCF Done: -963.982378021 Eh
Zero-point correction 0.402092 Eh
Thermal correction to Energy 0.426069 Eh
Thermal correction to Enthalpy 0.427013 Eh
Thermal correction to Gibbs Free Energy 0.345461 Eh
Sum of electronic and zero-point Energies -963.580286 Eh
Sum of electronic and thermal Energies -963.556309 Eh
Sum of electronic and thermal Enthalpies -963.555365 Eh
Sum of electronic and thermal Free Energies -963.636917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5967 -0.0541 1.8756 2.4638

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8607 -127.7440 -134.2304 11.7419 -1.6102 -5.1040

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