GENERAL INFO

Title: 000097853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 25 N 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: -526.271293603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6634 -0.2432 1.6540 1.7986

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1548 -83.9469 -84.7330 -1.4768 -0.8303 -0.4713

JOB |

Energies

Energy Value Units
SCF Done: -526.271294541 Eh
Zero-point correction 0.343766 Eh
Thermal correction to Energy 0.360874 Eh
Thermal correction to Enthalpy 0.361818 Eh
Thermal correction to Gibbs Free Energy 0.297933 Eh
Sum of electronic and zero-point Energies -525.927529 Eh
Sum of electronic and thermal Energies -525.910421 Eh
Sum of electronic and thermal Enthalpies -525.909476 Eh
Sum of electronic and thermal Free Energies -525.973362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6218 0.0234 1.6871 1.7982

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1615 -84.1044 -84.5969 -1.5948 0.6585 0.4866

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