GENERAL INFO

Title: 000208351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122111
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: -635.894926560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5301 2.4308 0.0860 2.8736

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4410 -87.7837 -92.3014 3.8235 -3.0496 -2.8489

JOB |

Energies

Energy Value Units
SCF Done: -635.895051645 Eh
Zero-point correction 0.292068 Eh
Thermal correction to Energy 0.307214 Eh
Thermal correction to Enthalpy 0.308159 Eh
Thermal correction to Gibbs Free Energy 0.251159 Eh
Sum of electronic and zero-point Energies -635.602983 Eh
Sum of electronic and thermal Energies -635.587837 Eh
Sum of electronic and thermal Enthalpies -635.586893 Eh
Sum of electronic and thermal Free Energies -635.643893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4842 2.3990 -0.5443 2.8730

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7843 -87.1544 -92.8046 -4.3202 -2.4291 2.2350

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