GENERAL INFO

Title: 000273885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO
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: -673.935605671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3306 2.3356 0.8893 2.8314

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0722 -88.9215 -97.8983 4.2884 0.0280 -1.9294

JOB |

Energies

Energy Value Units
SCF Done: -673.935561909 Eh
Zero-point correction 0.299127 Eh
Thermal correction to Energy 0.313289 Eh
Thermal correction to Enthalpy 0.314233 Eh
Thermal correction to Gibbs Free Energy 0.257629 Eh
Sum of electronic and zero-point Energies -673.636435 Eh
Sum of electronic and thermal Energies -673.622273 Eh
Sum of electronic and thermal Enthalpies -673.621329 Eh
Sum of electronic and thermal Free Energies -673.677933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3216 2.1696 1.2506 2.8316

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7234 -88.8220 -98.2678 4.4214 1.1371 -0.6002

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