GENERAL INFO

Title: 000148608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -540.096038602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2076 -0.8568 0.0000 9.2473

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8699 -68.0078 -84.7798 -3.8939 0.0030 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -540.096038385 Eh
Zero-point correction 0.218832 Eh
Thermal correction to Energy 0.233474 Eh
Thermal correction to Enthalpy 0.234418 Eh
Thermal correction to Gibbs Free Energy 0.175940 Eh
Sum of electronic and zero-point Energies -539.877207 Eh
Sum of electronic and thermal Energies -539.862565 Eh
Sum of electronic and thermal Enthalpies -539.861621 Eh
Sum of electronic and thermal Free Energies -539.920099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2023 0.9124 -0.0005 9.2474

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2547 -68.0601 -84.7798 4.2715 -0.0048 0.0004

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