GENERAL INFO

Title: 000147280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 O 1
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: -617.379660439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2519 -3.3225 1.2423 3.5561

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1549 -96.1208 -89.9516 -1.7292 1.7930 2.2129

JOB |

Energies

Energy Value Units
SCF Done: -617.379672293 Eh
Zero-point correction 0.262574 Eh
Thermal correction to Energy 0.274393 Eh
Thermal correction to Enthalpy 0.275337 Eh
Thermal correction to Gibbs Free Energy 0.225340 Eh
Sum of electronic and zero-point Energies -617.117098 Eh
Sum of electronic and thermal Energies -617.105280 Eh
Sum of electronic and thermal Enthalpies -617.104336 Eh
Sum of electronic and thermal Free Energies -617.154332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2808 -3.3449 1.1745 3.5562

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1809 -96.3251 -89.8332 -1.2560 1.5753 2.0572

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