GENERAL INFO

Title: 000144995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -638.299590383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2373 5.9390 -0.6522 7.3248

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8201 -106.5538 -93.7390 -13.6653 1.5336 0.1540

JOB |

Energies

Energy Value Units
SCF Done: -638.299590117 Eh
Zero-point correction 0.335320 Eh
Thermal correction to Energy 0.352945 Eh
Thermal correction to Enthalpy 0.353889 Eh
Thermal correction to Gibbs Free Energy 0.289051 Eh
Sum of electronic and zero-point Energies -637.964270 Eh
Sum of electronic and thermal Energies -637.946645 Eh
Sum of electronic and thermal Enthalpies -637.945701 Eh
Sum of electronic and thermal Free Energies -638.010539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1595 -6.0016 -0.5755 7.3247

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3138 -107.4745 -93.7130 -14.2969 -1.3130 0.0993

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