GENERAL INFO

Title: 000110213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 O 1
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: -812.540788857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3413 1.6320 -0.1531 1.6743

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7006 -112.3224 -124.7217 -11.1004 1.5527 3.8328

JOB |

Energies

Energy Value Units
SCF Done: -812.540844565 Eh
Zero-point correction 0.376582 Eh
Thermal correction to Energy 0.397031 Eh
Thermal correction to Enthalpy 0.397975 Eh
Thermal correction to Gibbs Free Energy 0.325098 Eh
Sum of electronic and zero-point Energies -812.164263 Eh
Sum of electronic and thermal Energies -812.143814 Eh
Sum of electronic and thermal Enthalpies -812.142870 Eh
Sum of electronic and thermal Free Energies -812.215747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3425 -1.6322 0.1467 1.6742

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6348 -114.1555 -122.9284 -11.4664 0.1820 -5.5443

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