GENERAL INFO

Title: 000074261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 O 2
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: -769.903917452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0026 -3.1239 0.0110 3.1239

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4270 -94.9199 -113.2691 -0.0016 2.1961 -0.0568

JOB |

Energies

Energy Value Units
SCF Done: -769.903913945 Eh
Zero-point correction 0.296712 Eh
Thermal correction to Energy 0.314058 Eh
Thermal correction to Enthalpy 0.315002 Eh
Thermal correction to Gibbs Free Energy 0.248582 Eh
Sum of electronic and zero-point Energies -769.607202 Eh
Sum of electronic and thermal Energies -769.589856 Eh
Sum of electronic and thermal Enthalpies -769.588912 Eh
Sum of electronic and thermal Free Energies -769.655332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0035 -3.1239 0.0025 3.1239

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3848 -95.2800 -113.3116 0.0119 1.9410 -0.0207

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