GENERAL INFO

Title: 000013071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10297
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: -635.890278024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9376 -1.6826 0.5865 2.6324

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6076 -86.6872 -93.6132 -6.5688 5.4816 -3.6695

JOB |

Energies

Energy Value Units
SCF Done: -635.890265094 Eh
Zero-point correction 0.294122 Eh
Thermal correction to Energy 0.308725 Eh
Thermal correction to Enthalpy 0.309669 Eh
Thermal correction to Gibbs Free Energy 0.252160 Eh
Sum of electronic and zero-point Energies -635.596143 Eh
Sum of electronic and thermal Energies -635.581541 Eh
Sum of electronic and thermal Enthalpies -635.580596 Eh
Sum of electronic and thermal Free Energies -635.638105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9211 -1.7492 0.4240 2.6325

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6460 -86.1433 -94.4329 -7.2517 4.6761 -2.6968

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