GENERAL INFO

Title: 000144402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -524.090983592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7920 0.9740 -1.7181 2.6668

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5666 -77.3589 -76.9595 -5.8621 6.8005 -0.2422

JOB |

Energies

Energy Value Units
SCF Done: -524.090959320 Eh
Zero-point correction 0.317427 Eh
Thermal correction to Energy 0.333870 Eh
Thermal correction to Enthalpy 0.334814 Eh
Thermal correction to Gibbs Free Energy 0.271956 Eh
Sum of electronic and zero-point Energies -523.773532 Eh
Sum of electronic and thermal Energies -523.757090 Eh
Sum of electronic and thermal Enthalpies -523.756146 Eh
Sum of electronic and thermal Free Energies -523.819004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8403 0.9717 1.6677 2.6669

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0386 -77.0267 -76.9519 5.6422 6.5124 0.4622

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