GENERAL INFO

Title: 000040060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25877
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: -637.099416994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5756 3.4378 -0.0328 3.4858

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3959 -102.8907 -93.8209 5.8471 -0.8009 1.8624

JOB |

Energies

Energy Value Units
SCF Done: -637.099332264 Eh
Zero-point correction 0.313271 Eh
Thermal correction to Energy 0.330696 Eh
Thermal correction to Enthalpy 0.331640 Eh
Thermal correction to Gibbs Free Energy 0.266960 Eh
Sum of electronic and zero-point Energies -636.786061 Eh
Sum of electronic and thermal Energies -636.768636 Eh
Sum of electronic and thermal Enthalpies -636.767692 Eh
Sum of electronic and thermal Free Energies -636.832373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3393 -3.4691 0.0344 3.4858

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3753 -102.4664 -93.6669 7.2697 1.2035 -1.0675

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