GENERAL INFO

Title: 000278437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176977
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: -769.913228019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 0.0040 0.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5070 -98.6995 -113.1028 -2.7083 -0.0244 -0.1235

JOB |

Energies

Energy Value Units
SCF Done: -769.913219294 Eh
Zero-point correction 0.295570 Eh
Thermal correction to Energy 0.313551 Eh
Thermal correction to Enthalpy 0.314495 Eh
Thermal correction to Gibbs Free Energy 0.245593 Eh
Sum of electronic and zero-point Energies -769.617649 Eh
Sum of electronic and thermal Energies -769.599668 Eh
Sum of electronic and thermal Enthalpies -769.598724 Eh
Sum of electronic and thermal Free Energies -769.667626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.0040 0.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4695 -98.7365 -113.1025 -2.6277 -0.0081 0.0015

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