GENERAL INFO

Title: 000273877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO
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: -671.490072481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7923 -0.6805 0.3813 1.1118

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0606 -86.7339 -95.7344 -0.1941 1.0290 0.2434

JOB |

Energies

Energy Value Units
SCF Done: -671.490078601 Eh
Zero-point correction 0.254795 Eh
Thermal correction to Energy 0.268087 Eh
Thermal correction to Enthalpy 0.269032 Eh
Thermal correction to Gibbs Free Energy 0.214649 Eh
Sum of electronic and zero-point Energies -671.235284 Eh
Sum of electronic and thermal Energies -671.221991 Eh
Sum of electronic and thermal Enthalpies -671.221047 Eh
Sum of electronic and thermal Free Energies -671.275430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8081 -0.6832 0.3418 1.1120

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8762 -86.7927 -95.7209 -0.3440 0.9671 0.7106

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