GENERAL INFO

Title: 000023241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16218
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: -673.957459316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2914 -0.0464 -1.1410 1.1785

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6671 -92.1753 -97.2693 -8.3662 3.4605 -0.6075

JOB |

Energies

Energy Value Units
SCF Done: -673.957312444 Eh
Zero-point correction 0.297757 Eh
Thermal correction to Energy 0.313782 Eh
Thermal correction to Enthalpy 0.314726 Eh
Thermal correction to Gibbs Free Energy 0.251107 Eh
Sum of electronic and zero-point Energies -673.659555 Eh
Sum of electronic and thermal Energies -673.643530 Eh
Sum of electronic and thermal Enthalpies -673.642586 Eh
Sum of electronic and thermal Free Energies -673.706205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3250 -0.1384 1.1241 1.1783

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2033 -91.8751 -97.1908 8.8659 -2.4801 -0.0263

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