GENERAL INFO

Title: 000112721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -692.600253319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0363 -1.0885 1.3460 1.7314

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3791 -94.2322 -91.8864 4.4462 -1.1153 6.4818

JOB |

Energies

Energy Value Units
SCF Done: -692.600282027 Eh
Zero-point correction 0.260560 Eh
Thermal correction to Energy 0.277142 Eh
Thermal correction to Enthalpy 0.278086 Eh
Thermal correction to Gibbs Free Energy 0.213346 Eh
Sum of electronic and zero-point Energies -692.339722 Eh
Sum of electronic and thermal Energies -692.323140 Eh
Sum of electronic and thermal Enthalpies -692.322196 Eh
Sum of electronic and thermal Free Energies -692.386936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1212 -0.2017 1.7153 1.7314

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1663 -86.4385 -99.9419 2.4464 2.6114 -1.2099

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