GENERAL INFO

Title: 000226969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18O2
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: -769.925630581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4481 0.4178 0.1108 0.6226

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4064 -103.7061 -95.8848 2.5298 12.8072 -0.4345

JOB |

Energies

Energy Value Units
SCF Done: -769.925674084 Eh
Zero-point correction 0.295586 Eh
Thermal correction to Energy 0.312959 Eh
Thermal correction to Enthalpy 0.313903 Eh
Thermal correction to Gibbs Free Energy 0.249994 Eh
Sum of electronic and zero-point Energies -769.630088 Eh
Sum of electronic and thermal Energies -769.612715 Eh
Sum of electronic and thermal Enthalpies -769.611771 Eh
Sum of electronic and thermal Free Energies -769.675680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4566 -0.4013 0.1330 0.6223

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3296 -103.6666 -95.9429 2.0754 -12.9116 1.0993

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