GENERAL INFO

Title: 000157577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 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: -967.581571298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9778 0.7761 2.2259 3.7980

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8801 -123.8919 -147.9186 6.0216 30.6718 1.3423

JOB |

Energies

Energy Value Units
SCF Done: -967.581603626 Eh
Zero-point correction 0.468553 Eh
Thermal correction to Energy 0.496513 Eh
Thermal correction to Enthalpy 0.497457 Eh
Thermal correction to Gibbs Free Energy 0.401559 Eh
Sum of electronic and zero-point Energies -967.113051 Eh
Sum of electronic and thermal Energies -967.085091 Eh
Sum of electronic and thermal Enthalpies -967.084147 Eh
Sum of electronic and thermal Free Energies -967.180045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9715 0.6947 -2.2610 3.7979

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8074 -123.8560 -148.1837 -4.7339 31.0068 -2.3404

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