GENERAL INFO

Title: 000123245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 O 1
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: -616.276566976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2424 -0.3211 -1.8053 1.8496

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5501 -76.6597 -90.9808 1.9973 -1.4330 2.5253

JOB |

Energies

Energy Value Units
SCF Done: -616.276491694 Eh
Zero-point correction 0.236592 Eh
Thermal correction to Energy 0.250220 Eh
Thermal correction to Enthalpy 0.251164 Eh
Thermal correction to Gibbs Free Energy 0.196048 Eh
Sum of electronic and zero-point Energies -616.039900 Eh
Sum of electronic and thermal Energies -616.026272 Eh
Sum of electronic and thermal Enthalpies -616.025327 Eh
Sum of electronic and thermal Free Energies -616.080443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2546 -0.0520 1.8313 1.8497

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9226 -78.0010 -89.5611 -2.0458 1.4460 5.0896

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