GENERAL INFO

Title: 000060187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37321
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: -637.082996465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0972 1.8391 -1.3381 2.2764

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3860 -92.9791 -92.9764 2.9109 -0.5901 -0.0543

JOB |

Energies

Energy Value Units
SCF Done: -637.083004596 Eh
Zero-point correction 0.313610 Eh
Thermal correction to Energy 0.330560 Eh
Thermal correction to Enthalpy 0.331504 Eh
Thermal correction to Gibbs Free Energy 0.267538 Eh
Sum of electronic and zero-point Energies -636.769394 Eh
Sum of electronic and thermal Energies -636.752445 Eh
Sum of electronic and thermal Enthalpies -636.751500 Eh
Sum of electronic and thermal Free Energies -636.815466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1247 2.2182 0.4962 2.2764

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5003 -92.8476 -93.1027 2.7275 2.0830 -0.2050

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