GENERAL INFO

Title: 000171344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -712.010814216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5576 0.2821 -0.0001 1.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6405 -93.4335 -103.2764 -1.2493 -0.0012 0.0051

JOB |

Energies

Energy Value Units
SCF Done: -712.010809289 Eh
Zero-point correction 0.305535 Eh
Thermal correction to Energy 0.321259 Eh
Thermal correction to Enthalpy 0.322203 Eh
Thermal correction to Gibbs Free Energy 0.262255 Eh
Sum of electronic and zero-point Energies -711.705275 Eh
Sum of electronic and thermal Energies -711.689550 Eh
Sum of electronic and thermal Enthalpies -711.688606 Eh
Sum of electronic and thermal Free Energies -711.748554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5561 -0.2901 0.0001 1.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4151 -93.4273 -103.2763 1.2295 0.0005 -0.0001

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