GENERAL INFO

Title: 000039850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 O 2
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: -653.300014263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2420 -1.1848 -1.1238 1.6509

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2026 -86.8831 -88.5212 -2.0934 1.8783 -3.0268

JOB |

Energies

Energy Value Units
SCF Done: -653.299976038 Eh
Zero-point correction 0.235394 Eh
Thermal correction to Energy 0.247983 Eh
Thermal correction to Enthalpy 0.248927 Eh
Thermal correction to Gibbs Free Energy 0.195429 Eh
Sum of electronic and zero-point Energies -653.064582 Eh
Sum of electronic and thermal Energies -653.051993 Eh
Sum of electronic and thermal Enthalpies -653.051049 Eh
Sum of electronic and thermal Free Energies -653.104547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2564 1.2327 -1.0675 1.6508

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2168 -87.1343 -88.1842 -2.0022 -2.0588 3.0776

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