GENERAL INFO

Title: 000136449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -405.202493800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5523 3.9607 0.0097 3.9991

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2649 -59.3029 -57.0374 12.8698 0.0226 -0.0230

JOB |

Energies

Energy Value Units
SCF Done: -405.202491874 Eh
Zero-point correction 0.212395 Eh
Thermal correction to Energy 0.223141 Eh
Thermal correction to Enthalpy 0.224085 Eh
Thermal correction to Gibbs Free Energy 0.175350 Eh
Sum of electronic and zero-point Energies -404.990097 Eh
Sum of electronic and thermal Energies -404.979351 Eh
Sum of electronic and thermal Enthalpies -404.978407 Eh
Sum of electronic and thermal Free Energies -405.027142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6194 -3.9508 0.0119 3.9990

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7304 -59.9545 -57.0373 -12.9970 0.0487 -0.0014

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