GENERAL INFO

Title: 000226557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143905
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: -693.841888118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5287 -0.1082 1.8966 1.9719

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7746 -96.0259 -97.0362 -0.1537 8.6431 4.0168

JOB |

Energies

Energy Value Units
SCF Done: -693.841838594 Eh
Zero-point correction 0.287044 Eh
Thermal correction to Energy 0.302442 Eh
Thermal correction to Enthalpy 0.303387 Eh
Thermal correction to Gibbs Free Energy 0.241999 Eh
Sum of electronic and zero-point Energies -693.554794 Eh
Sum of electronic and thermal Energies -693.539396 Eh
Sum of electronic and thermal Enthalpies -693.538452 Eh
Sum of electronic and thermal Free Energies -693.599839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5113 -1.8991 -0.1419 1.9719

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4657 -98.2769 -95.0273 8.2734 0.9497 3.6580

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