GENERAL INFO

Title: 000024510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16685
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: -709.895518436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2123 0.0687 0.2300 0.3205

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6910 -91.3988 -98.5741 -3.7311 1.9870 -0.8858

JOB |

Energies

Energy Value Units
SCF Done: -709.895521987 Eh
Zero-point correction 0.277488 Eh
Thermal correction to Energy 0.291934 Eh
Thermal correction to Enthalpy 0.292878 Eh
Thermal correction to Gibbs Free Energy 0.235088 Eh
Sum of electronic and zero-point Energies -709.618034 Eh
Sum of electronic and thermal Energies -709.603588 Eh
Sum of electronic and thermal Enthalpies -709.602644 Eh
Sum of electronic and thermal Free Energies -709.660434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1971 0.0738 0.2418 0.3205

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5456 -91.7099 -98.4327 -2.9470 3.0040 -0.7465

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