GENERAL INFO

Title: 000201509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119519
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: -634.731719080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4161 -2.3692 2.1595 4.6847

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6387 -91.3535 -87.0450 9.8706 -7.3411 2.0643

JOB |

Energies

Energy Value Units
SCF Done: -634.731694925 Eh
Zero-point correction 0.271265 Eh
Thermal correction to Energy 0.285525 Eh
Thermal correction to Enthalpy 0.286469 Eh
Thermal correction to Gibbs Free Energy 0.229408 Eh
Sum of electronic and zero-point Energies -634.460430 Eh
Sum of electronic and thermal Energies -634.446170 Eh
Sum of electronic and thermal Enthalpies -634.445226 Eh
Sum of electronic and thermal Free Energies -634.502287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3926 2.5319 2.0066 4.6847

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0490 -92.4126 -86.6017 10.5607 6.5048 -1.9983

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