GENERAL INFO

Title: 000094017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64739
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: -616.245663878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9490 -3.0112 0.2342 3.1658

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6184 -89.1017 -89.0036 -0.0867 1.5092 -0.9835

JOB |

Energies

Energy Value Units
SCF Done: -616.245541393 Eh
Zero-point correction 0.239301 Eh
Thermal correction to Energy 0.250928 Eh
Thermal correction to Enthalpy 0.251872 Eh
Thermal correction to Gibbs Free Energy 0.200103 Eh
Sum of electronic and zero-point Energies -616.006241 Eh
Sum of electronic and thermal Energies -615.994614 Eh
Sum of electronic and thermal Enthalpies -615.993669 Eh
Sum of electronic and thermal Free Energies -616.045438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8993 3.0332 0.1134 3.1658

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5343 -88.9002 -89.2211 -0.1332 -1.5355 -1.1542

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