GENERAL INFO

Title: 000108275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 1 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: -673.931307558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6652 1.1764 1.2071 1.8120

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8112 -96.4377 -90.7521 -8.9501 -5.6835 4.7132

JOB |

Energies

Energy Value Units
SCF Done: -673.931426976 Eh
Zero-point correction 0.302082 Eh
Thermal correction to Energy 0.316228 Eh
Thermal correction to Enthalpy 0.317172 Eh
Thermal correction to Gibbs Free Energy 0.261117 Eh
Sum of electronic and zero-point Energies -673.629345 Eh
Sum of electronic and thermal Energies -673.615199 Eh
Sum of electronic and thermal Enthalpies -673.614254 Eh
Sum of electronic and thermal Free Energies -673.670310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6422 1.6830 -0.2032 1.8128

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1953 -90.0335 -97.5691 10.4174 1.2226 -4.1106

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