GENERAL INFO

Title: 000121629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92372
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: -616.286560104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2017 -0.7643 -1.0415 1.3075

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0227 -80.4505 -89.0893 -9.9990 -5.9422 0.5044

JOB |

Energies

Energy Value Units
SCF Done: -616.286587723 Eh
Zero-point correction 0.236736 Eh
Thermal correction to Energy 0.250131 Eh
Thermal correction to Enthalpy 0.251075 Eh
Thermal correction to Gibbs Free Energy 0.195587 Eh
Sum of electronic and zero-point Energies -616.049852 Eh
Sum of electronic and thermal Energies -616.036457 Eh
Sum of electronic and thermal Enthalpies -616.035513 Eh
Sum of electronic and thermal Free Energies -616.091001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1394 -0.9330 0.9050 1.3073

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6212 -81.7838 -89.0785 10.8934 -4.0912 1.1934

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