GENERAL INFO

Title: 000252737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O2
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: -693.818636053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -0.0095 -4.9562 4.9562

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9320 -83.9379 -100.4617 0.3392 0.0010 -0.0089

JOB |

Energies

Energy Value Units
SCF Done: -693.818631849 Eh
Zero-point correction 0.278476 Eh
Thermal correction to Energy 0.295784 Eh
Thermal correction to Enthalpy 0.296728 Eh
Thermal correction to Gibbs Free Energy 0.234119 Eh
Sum of electronic and zero-point Energies -693.540156 Eh
Sum of electronic and thermal Energies -693.522848 Eh
Sum of electronic and thermal Enthalpies -693.521904 Eh
Sum of electronic and thermal Free Energies -693.584513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0167 4.9561 4.9561

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9363 -83.9338 -100.8786 0.1001 0.0019 0.0309

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