GENERAL INFO

Title: 000263375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16O2
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: -692.631111696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4324 -0.1962 1.2009 1.2914

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7521 -85.8880 -98.8532 0.0224 -0.1827 -3.2566

JOB |

Energies

Energy Value Units
SCF Done: -692.631130715 Eh
Zero-point correction 0.264553 Eh
Thermal correction to Energy 0.279154 Eh
Thermal correction to Enthalpy 0.280098 Eh
Thermal correction to Gibbs Free Energy 0.221352 Eh
Sum of electronic and zero-point Energies -692.366577 Eh
Sum of electronic and thermal Energies -692.351977 Eh
Sum of electronic and thermal Enthalpies -692.351033 Eh
Sum of electronic and thermal Free Energies -692.409779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3468 -0.4008 -1.1777 1.2915

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7737 -85.4418 -99.3153 0.3177 0.4157 2.0069

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