GENERAL INFO

Title: 000029819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: -635.842082126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3748 -1.2257 1.2242 1.7724

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9948 -98.7537 -90.3601 0.3370 -1.5822 4.4064

JOB |

Energies

Energy Value Units
SCF Done: -635.842124527 Eh
Zero-point correction 0.291541 Eh
Thermal correction to Energy 0.307082 Eh
Thermal correction to Enthalpy 0.308026 Eh
Thermal correction to Gibbs Free Energy 0.248284 Eh
Sum of electronic and zero-point Energies -635.550583 Eh
Sum of electronic and thermal Energies -635.535043 Eh
Sum of electronic and thermal Enthalpies -635.534099 Eh
Sum of electronic and thermal Free Energies -635.593840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2398 1.3363 1.1394 1.7724

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3642 -99.2789 -89.5492 2.7436 2.5551 -3.5536

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