GENERAL INFO

Title: 000278131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O2
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: -693.773829383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1848 -1.0743 -2.2072 2.4617

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7704 -88.6849 -98.3213 -8.6328 -4.0268 0.6892

JOB |

Energies

Energy Value Units
SCF Done: -693.773818293 Eh
Zero-point correction 0.285197 Eh
Thermal correction to Energy 0.301118 Eh
Thermal correction to Enthalpy 0.302062 Eh
Thermal correction to Gibbs Free Energy 0.241735 Eh
Sum of electronic and zero-point Energies -693.488622 Eh
Sum of electronic and thermal Energies -693.472700 Eh
Sum of electronic and thermal Enthalpies -693.471756 Eh
Sum of electronic and thermal Free Energies -693.532084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1653 -1.9613 -1.4786 2.4617

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2141 -90.6854 -96.8724 -9.3917 0.0360 -3.2188

Report data Creative Commons License
This HTML file Creative Commons License