GENERAL INFO

Title: 000056743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 O 2
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: -789.512820351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9385 -2.3513 0.7910 3.1484

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8090 -107.8503 -107.6712 -6.7747 -6.0616 0.3517

JOB |

Energies

Energy Value Units
SCF Done: -789.512836101 Eh
Zero-point correction 0.352162 Eh
Thermal correction to Energy 0.371541 Eh
Thermal correction to Enthalpy 0.372485 Eh
Thermal correction to Gibbs Free Energy 0.301811 Eh
Sum of electronic and zero-point Energies -789.160674 Eh
Sum of electronic and thermal Energies -789.141295 Eh
Sum of electronic and thermal Enthalpies -789.140351 Eh
Sum of electronic and thermal Free Energies -789.211025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0454 -2.2450 -0.8290 3.1481

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2084 -108.3616 -107.7832 5.8783 -6.1352 0.1884

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