GENERAL INFO

Title: 000278113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177220
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: -693.772884767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8647 -0.0739 0.1690 1.8738

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8550 -76.4128 -97.5171 0.0545 0.3810 -3.3465

JOB |

Energies

Energy Value Units
SCF Done: -693.772876525 Eh
Zero-point correction 0.285551 Eh
Thermal correction to Energy 0.301354 Eh
Thermal correction to Enthalpy 0.302298 Eh
Thermal correction to Gibbs Free Energy 0.242088 Eh
Sum of electronic and zero-point Energies -693.487326 Eh
Sum of electronic and thermal Energies -693.471523 Eh
Sum of electronic and thermal Enthalpies -693.470578 Eh
Sum of electronic and thermal Free Energies -693.530789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8611 0.1651 0.1407 1.8737

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7222 -75.9091 -98.0398 0.3770 -0.2999 -0.3061

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