GENERAL INFO

Title: 000111222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -579.404073890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7080 0.6824 -0.2340 4.7630

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6994 -75.0794 -86.7094 1.4951 -0.1584 2.4400

JOB |

Energies

Energy Value Units
SCF Done: -579.404083487 Eh
Zero-point correction 0.251458 Eh
Thermal correction to Energy 0.265826 Eh
Thermal correction to Enthalpy 0.266771 Eh
Thermal correction to Gibbs Free Energy 0.209809 Eh
Sum of electronic and zero-point Energies -579.152626 Eh
Sum of electronic and thermal Energies -579.138257 Eh
Sum of electronic and thermal Enthalpies -579.137313 Eh
Sum of electronic and thermal Free Energies -579.194274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7056 0.6901 -0.2545 4.7627

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9494 -75.9465 -87.3205 6.1933 -1.3117 0.0255

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