GENERAL INFO

Title: 000015657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11292
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: -634.734969021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9671 3.7966 0.2197 3.9240

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0827 -93.5167 -91.4538 2.6663 3.8255 -3.9057

JOB |

Energies

Energy Value Units
SCF Done: -634.734772042 Eh
Zero-point correction 0.273181 Eh
Thermal correction to Energy 0.285812 Eh
Thermal correction to Enthalpy 0.286756 Eh
Thermal correction to Gibbs Free Energy 0.233595 Eh
Sum of electronic and zero-point Energies -634.461591 Eh
Sum of electronic and thermal Energies -634.448960 Eh
Sum of electronic and thermal Enthalpies -634.448016 Eh
Sum of electronic and thermal Free Energies -634.501177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9421 -3.7281 0.7817 3.9239

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3433 -92.4945 -92.7264 2.6006 -4.2554 4.2129

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