GENERAL INFO

Title: 000220139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16O2
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: -730.669307286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0082 -1.3068 -1.2681 1.8210

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2497 -107.9359 -89.2818 -9.7957 -5.4605 -0.5116

JOB |

Energies

Energy Value Units
SCF Done: -730.669274323 Eh
Zero-point correction 0.269093 Eh
Thermal correction to Energy 0.284848 Eh
Thermal correction to Enthalpy 0.285793 Eh
Thermal correction to Gibbs Free Energy 0.224821 Eh
Sum of electronic and zero-point Energies -730.400182 Eh
Sum of electronic and thermal Energies -730.384426 Eh
Sum of electronic and thermal Enthalpies -730.383482 Eh
Sum of electronic and thermal Free Energies -730.444453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0042 -0.8474 1.6118 1.8210

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4396 -90.5548 -106.2045 -2.2814 10.6937 -4.5381

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