GENERAL INFO

Title: 000030380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -634.717961738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0512 3.4049 -2.2607 4.0874

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0813 -95.2152 -86.9271 -5.9255 -0.8433 6.2360

JOB |

Energies

Energy Value Units
SCF Done: -634.717930818 Eh
Zero-point correction 0.271982 Eh
Thermal correction to Energy 0.285955 Eh
Thermal correction to Enthalpy 0.286899 Eh
Thermal correction to Gibbs Free Energy 0.230021 Eh
Sum of electronic and zero-point Energies -634.445949 Eh
Sum of electronic and thermal Energies -634.431976 Eh
Sum of electronic and thermal Enthalpies -634.431032 Eh
Sum of electronic and thermal Free Energies -634.487909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0460 -3.3512 -2.3397 4.0874

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8092 -95.2586 -87.3042 -5.3699 1.1124 -6.5176

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