GENERAL INFO

Title: 000288440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184163
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: -769.910971674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5829 -1.2162 -1.9773 2.3935

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3154 -109.1390 -99.6958 2.4973 -10.2578 -0.1301

JOB |

Energies

Energy Value Units
SCF Done: -769.910951998 Eh
Zero-point correction 0.296661 Eh
Thermal correction to Energy 0.313841 Eh
Thermal correction to Enthalpy 0.314785 Eh
Thermal correction to Gibbs Free Energy 0.250470 Eh
Sum of electronic and zero-point Energies -769.614291 Eh
Sum of electronic and thermal Energies -769.597111 Eh
Sum of electronic and thermal Enthalpies -769.596167 Eh
Sum of electronic and thermal Free Energies -769.660482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7294 -1.0200 -2.0390 2.3938

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2983 -108.3859 -100.5610 4.3013 -9.7089 -1.3775

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