GENERAL INFO

Title: 000174712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 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: -714.360213293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8251 2.9987 0.1075 3.1120

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6569 -104.2367 -107.3798 -8.3779 -0.5340 0.2311

JOB |

Energies

Energy Value Units
SCF Done: -714.360205803 Eh
Zero-point correction 0.344060 Eh
Thermal correction to Energy 0.362234 Eh
Thermal correction to Enthalpy 0.363178 Eh
Thermal correction to Gibbs Free Energy 0.299076 Eh
Sum of electronic and zero-point Energies -714.016146 Eh
Sum of electronic and thermal Energies -713.997972 Eh
Sum of electronic and thermal Enthalpies -713.997028 Eh
Sum of electronic and thermal Free Energies -714.061129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8319 -2.9988 0.0068 3.1121

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6662 -104.0078 -107.3944 -8.2938 0.0174 0.0131

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