GENERAL INFO

Title: 000064839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 1 O 2
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: -709.866844701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4668 -3.7011 -3.5774 5.1685

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0323 -101.7215 -87.7781 -4.0046 -0.6119 -4.2296

JOB |

Energies

Energy Value Units
SCF Done: -709.866933058 Eh
Zero-point correction 0.275621 Eh
Thermal correction to Energy 0.290939 Eh
Thermal correction to Enthalpy 0.291883 Eh
Thermal correction to Gibbs Free Energy 0.231283 Eh
Sum of electronic and zero-point Energies -709.591312 Eh
Sum of electronic and thermal Energies -709.575994 Eh
Sum of electronic and thermal Enthalpies -709.575050 Eh
Sum of electronic and thermal Free Energies -709.635650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4961 -4.9178 -1.5116 5.1687

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2372 -94.7784 -94.8936 1.7023 3.1804 -8.4080

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