GENERAL INFO

Title: 000081352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -675.166332736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2769 4.2601 -0.0162 4.2692

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1577 -107.1513 -92.6036 -2.5071 0.0028 0.1077

JOB |

Energies

Energy Value Units
SCF Done: -675.166345215 Eh
Zero-point correction 0.317313 Eh
Thermal correction to Energy 0.334657 Eh
Thermal correction to Enthalpy 0.335601 Eh
Thermal correction to Gibbs Free Energy 0.271284 Eh
Sum of electronic and zero-point Energies -674.849032 Eh
Sum of electronic and thermal Energies -674.831688 Eh
Sum of electronic and thermal Enthalpies -674.830744 Eh
Sum of electronic and thermal Free Energies -674.895062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3784 4.2524 0.0351 4.2693

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1933 -107.5476 -92.6051 2.5315 -0.0036 -0.1985

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