GENERAL INFO

Title: 000240715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14O3
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: -728.516316752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1198 3.1721 1.5989 5.4398

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2945 -92.2970 -95.3532 -3.6922 -1.8553 1.7051

JOB |

Energies

Energy Value Units
SCF Done: -728.516297872 Eh
Zero-point correction 0.235852 Eh
Thermal correction to Energy 0.251561 Eh
Thermal correction to Enthalpy 0.252505 Eh
Thermal correction to Gibbs Free Energy 0.189989 Eh
Sum of electronic and zero-point Energies -728.280446 Eh
Sum of electronic and thermal Energies -728.264737 Eh
Sum of electronic and thermal Enthalpies -728.263793 Eh
Sum of electronic and thermal Free Energies -728.326309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0418 -3.6410 0.0233 5.4400

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3211 -91.1332 -96.1069 -4.1281 -0.0273 0.1236

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