GENERAL INFO

Title: 000075845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 30 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -755.445506458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.0170 3.2282 1.3095 17.3699

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.0690 -90.6767 -101.3888 -6.8526 -3.4167 -0.6933

JOB |

Energies

Energy Value Units
SCF Done: -755.445505218 Eh
Zero-point correction 0.425382 Eh
Thermal correction to Energy 0.447423 Eh
Thermal correction to Enthalpy 0.448367 Eh
Thermal correction to Gibbs Free Energy 0.371716 Eh
Sum of electronic and zero-point Energies -755.020123 Eh
Sum of electronic and thermal Energies -754.998083 Eh
Sum of electronic and thermal Enthalpies -754.997138 Eh
Sum of electronic and thermal Free Energies -755.073789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.4495 3.3568 -0.9888 17.7969

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.9440 -90.6790 -101.3847 7.6552 -2.2232 1.1663

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