GENERAL INFO

Title: 000263747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167453
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: -693.815838129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5752 -2.1837 0.8225 3.4751

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0198 -97.6202 -97.1591 -13.1260 -5.9311 -3.4785

JOB |

Energies

Energy Value Units
SCF Done: -693.815848048 Eh
Zero-point correction 0.285768 Eh
Thermal correction to Energy 0.301172 Eh
Thermal correction to Enthalpy 0.302116 Eh
Thermal correction to Gibbs Free Energy 0.244142 Eh
Sum of electronic and zero-point Energies -693.530080 Eh
Sum of electronic and thermal Energies -693.514676 Eh
Sum of electronic and thermal Enthalpies -693.513732 Eh
Sum of electronic and thermal Free Energies -693.571706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5973 -2.1661 -0.7990 3.4751

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3692 -97.3329 -97.3098 13.1934 -5.7270 3.5682

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