GENERAL INFO

Title: 000278115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177215
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: -693.773055262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7316 0.5758 -1.1477 1.4779

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7992 -93.3950 -99.0311 -0.1193 1.4376 -2.3275

JOB |

Energies

Energy Value Units
SCF Done: -693.773089701 Eh
Zero-point correction 0.285298 Eh
Thermal correction to Energy 0.301179 Eh
Thermal correction to Enthalpy 0.302123 Eh
Thermal correction to Gibbs Free Energy 0.242001 Eh
Sum of electronic and zero-point Energies -693.487792 Eh
Sum of electronic and thermal Energies -693.471911 Eh
Sum of electronic and thermal Enthalpies -693.470967 Eh
Sum of electronic and thermal Free Energies -693.531089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7495 0.1605 -1.2635 1.4779

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8922 -95.5728 -96.7856 1.1493 1.9054 -3.5251

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