GENERAL INFO

Title: 000263740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16O3
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: -767.795459459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0503 3.3157 0.3482 3.4955

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6143 -101.2205 -106.8180 -4.0359 -7.8402 -0.1093

JOB |

Energies

Energy Value Units
SCF Done: -767.795489273 Eh
Zero-point correction 0.267899 Eh
Thermal correction to Energy 0.284154 Eh
Thermal correction to Enthalpy 0.285099 Eh
Thermal correction to Gibbs Free Energy 0.222955 Eh
Sum of electronic and zero-point Energies -767.527590 Eh
Sum of electronic and thermal Energies -767.511335 Eh
Sum of electronic and thermal Enthalpies -767.510391 Eh
Sum of electronic and thermal Free Energies -767.572534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9403 -3.1397 -1.2143 3.4952

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0787 -103.6212 -106.0024 -6.7455 3.9191 2.3649

Report data Creative Commons License
This HTML file Creative Commons License