GENERAL INFO

Title: 000246602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16O2
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: -692.631751992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8463 1.4087 -0.0610 3.1764

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8464 -92.8840 -97.4123 6.8254 -0.2537 -0.3416

JOB |

Energies

Energy Value Units
SCF Done: -692.631753800 Eh
Zero-point correction 0.264182 Eh
Thermal correction to Energy 0.279312 Eh
Thermal correction to Enthalpy 0.280257 Eh
Thermal correction to Gibbs Free Energy 0.220712 Eh
Sum of electronic and zero-point Energies -692.367571 Eh
Sum of electronic and thermal Energies -692.352441 Eh
Sum of electronic and thermal Enthalpies -692.351497 Eh
Sum of electronic and thermal Free Energies -692.411042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8425 1.4176 -0.0181 3.1765

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5152 -92.9194 -97.4242 6.7258 -0.0313 -0.3127

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