GENERAL INFO

Title: 000062452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 27 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: -602.542248879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3680 1.6078 4.1821 4.4956

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9817 -90.2380 -95.3806 7.3651 20.5903 -3.3573

JOB |

Energies

Energy Value Units
SCF Done: -602.542211166 Eh
Zero-point correction 0.373010 Eh
Thermal correction to Energy 0.391933 Eh
Thermal correction to Enthalpy 0.392877 Eh
Thermal correction to Gibbs Free Energy 0.323390 Eh
Sum of electronic and zero-point Energies -602.169202 Eh
Sum of electronic and thermal Energies -602.150278 Eh
Sum of electronic and thermal Enthalpies -602.149334 Eh
Sum of electronic and thermal Free Energies -602.218821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4028 -1.4248 -4.2448 4.4956

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6223 -90.0104 -96.1065 -6.4666 -20.9011 -3.2756

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