GENERAL INFO

Title: 000060211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 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: -637.081261574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7156 -0.4535 -0.0018 2.7532

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2154 -92.8064 -92.1465 -4.4164 -4.5214 2.0773

JOB |

Energies

Energy Value Units
SCF Done: -637.081239223 Eh
Zero-point correction 0.313015 Eh
Thermal correction to Energy 0.329076 Eh
Thermal correction to Enthalpy 0.330020 Eh
Thermal correction to Gibbs Free Energy 0.267814 Eh
Sum of electronic and zero-point Energies -636.768224 Eh
Sum of electronic and thermal Energies -636.752164 Eh
Sum of electronic and thermal Enthalpies -636.751219 Eh
Sum of electronic and thermal Free Energies -636.813426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6956 -0.4635 -0.3156 2.7533

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0197 -89.9744 -94.4815 5.6077 -0.5071 -0.5928

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