GENERAL INFO

Title: 000045101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: -655.542333799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7604 -0.7325 0.2966 1.0967

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8074 -89.8151 -93.1925 1.5207 -1.1082 -8.5833

JOB |

Energies

Energy Value Units
SCF Done: -655.542354286 Eh
Zero-point correction 0.264786 Eh
Thermal correction to Energy 0.279501 Eh
Thermal correction to Enthalpy 0.280445 Eh
Thermal correction to Gibbs Free Energy 0.223070 Eh
Sum of electronic and zero-point Energies -655.277569 Eh
Sum of electronic and thermal Energies -655.262853 Eh
Sum of electronic and thermal Enthalpies -655.261909 Eh
Sum of electronic and thermal Free Energies -655.319284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7773 0.7311 -0.2546 1.0970

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4133 -82.8238 -100.2154 2.1682 -0.0899 -0.7184

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