GENERAL INFO

Title: 000007574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -710.815523302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9786 -0.5143 0.6598 1.2874

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3865 -89.7922 -105.5225 -9.2053 -1.7707 3.8692

JOB |

Energies

Energy Value Units
SCF Done: -710.815531285 Eh
Zero-point correction 0.281085 Eh
Thermal correction to Energy 0.297067 Eh
Thermal correction to Enthalpy 0.298011 Eh
Thermal correction to Gibbs Free Energy 0.236688 Eh
Sum of electronic and zero-point Energies -710.534447 Eh
Sum of electronic and thermal Energies -710.518464 Eh
Sum of electronic and thermal Enthalpies -710.517520 Eh
Sum of electronic and thermal Free Energies -710.578843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9593 -0.4442 0.7352 1.2877

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0855 -89.9720 -105.9171 -9.3559 -0.6852 2.4156

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