GENERAL INFO

Title: 000101072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -635.931422183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3629 0.4215 3.5784 3.8523

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5305 -90.8345 -88.1743 -1.7786 -13.9875 -3.0669

JOB |

Energies

Energy Value Units
SCF Done: -635.931412342 Eh
Zero-point correction 0.291448 Eh
Thermal correction to Energy 0.307696 Eh
Thermal correction to Enthalpy 0.308641 Eh
Thermal correction to Gibbs Free Energy 0.246222 Eh
Sum of electronic and zero-point Energies -635.639964 Eh
Sum of electronic and thermal Energies -635.623716 Eh
Sum of electronic and thermal Enthalpies -635.622772 Eh
Sum of electronic and thermal Free Energies -635.685190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5787 -0.3901 3.4922 3.8522

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9738 -90.8005 -86.2347 -1.6375 13.2152 3.7232

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