GENERAL INFO

Title: 000053380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 O 3
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: -843.891498263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7714 -2.2127 -0.2117 2.3528

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7045 -108.7719 -112.0618 -6.9042 -3.2822 3.2316

JOB |

Energies

Energy Value Units
SCF Done: -843.891502611 Eh
Zero-point correction 0.278548 Eh
Thermal correction to Energy 0.296328 Eh
Thermal correction to Enthalpy 0.297272 Eh
Thermal correction to Gibbs Free Energy 0.231011 Eh
Sum of electronic and zero-point Energies -843.612955 Eh
Sum of electronic and thermal Energies -843.595175 Eh
Sum of electronic and thermal Enthalpies -843.594231 Eh
Sum of electronic and thermal Free Energies -843.660492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7865 2.2032 0.2511 2.3528

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6611 -108.6056 -111.9125 6.7055 3.7170 3.2301

Report data Creative Commons License
This HTML file Creative Commons License