GENERAL INFO

Title: 000013917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: -711.072059340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5531 1.2876 0.2077 2.0281

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5621 -95.5094 -100.1484 1.3851 -0.2389 0.7592

JOB |

Energies

Energy Value Units
SCF Done: -711.072025952 Eh
Zero-point correction 0.294407 Eh
Thermal correction to Energy 0.312383 Eh
Thermal correction to Enthalpy 0.313327 Eh
Thermal correction to Gibbs Free Energy 0.246767 Eh
Sum of electronic and zero-point Energies -710.777619 Eh
Sum of electronic and thermal Energies -710.759643 Eh
Sum of electronic and thermal Enthalpies -710.758699 Eh
Sum of electronic and thermal Free Energies -710.825259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4273 1.4218 0.2317 2.0279

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1425 -94.6873 -100.0820 3.5528 2.2624 0.6387

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