GENERAL INFO

Title: 000273890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16O
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: -655.523635281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8944 3.2894 -1.2191 3.6203

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9531 -101.6386 -90.2811 -8.3697 5.5050 -0.7183

JOB |

Energies

Energy Value Units
SCF Done: -655.523717039 Eh
Zero-point correction 0.268255 Eh
Thermal correction to Energy 0.281247 Eh
Thermal correction to Enthalpy 0.282191 Eh
Thermal correction to Gibbs Free Energy 0.228614 Eh
Sum of electronic and zero-point Energies -655.255462 Eh
Sum of electronic and thermal Energies -655.242470 Eh
Sum of electronic and thermal Enthalpies -655.241526 Eh
Sum of electronic and thermal Free Energies -655.295103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9606 -3.1337 1.5364 3.6199

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0575 -95.0308 -96.8605 -9.6818 2.4010 5.3752

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