GENERAL INFO

Title: 000169570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 O 2
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: -731.862132801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8986 2.8891 -1.0790 3.2122

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0449 -103.0000 -102.8720 6.1027 -0.7692 -0.7323

JOB |

Energies

Energy Value Units
SCF Done: -731.862057739 Eh
Zero-point correction 0.290111 Eh
Thermal correction to Energy 0.306969 Eh
Thermal correction to Enthalpy 0.307913 Eh
Thermal correction to Gibbs Free Energy 0.243463 Eh
Sum of electronic and zero-point Energies -731.571947 Eh
Sum of electronic and thermal Energies -731.555089 Eh
Sum of electronic and thermal Enthalpies -731.554145 Eh
Sum of electronic and thermal Free Energies -731.618594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8269 2.8142 -1.3081 3.2117

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6618 -103.0074 -102.9118 6.0936 -0.7671 -0.4112

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