GENERAL INFO

Title: 000248892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18O
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: -694.741343995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3043 0.7364 0.2344 0.8306

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0981 -102.8134 -96.2539 -3.6318 1.0522 1.9666

JOB |

Energies

Energy Value Units
SCF Done: -694.741477749 Eh
Zero-point correction 0.296734 Eh
Thermal correction to Energy 0.310212 Eh
Thermal correction to Enthalpy 0.311156 Eh
Thermal correction to Gibbs Free Energy 0.255653 Eh
Sum of electronic and zero-point Energies -694.444743 Eh
Sum of electronic and thermal Energies -694.431265 Eh
Sum of electronic and thermal Enthalpies -694.430321 Eh
Sum of electronic and thermal Free Energies -694.485825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2909 0.5085 -0.5890 0.8307

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9517 -95.9284 -103.3415 -0.5827 3.4520 1.0799

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