GENERAL INFO

Title: 000253421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO2
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: -711.055964580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2417 -1.1388 -1.6624 3.0143

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8447 -88.2484 -106.1854 -3.5100 -7.0700 -3.8716

JOB |

Energies

Energy Value Units
SCF Done: -711.055959603 Eh
Zero-point correction 0.295257 Eh
Thermal correction to Energy 0.312162 Eh
Thermal correction to Enthalpy 0.313107 Eh
Thermal correction to Gibbs Free Energy 0.246199 Eh
Sum of electronic and zero-point Energies -710.760703 Eh
Sum of electronic and thermal Energies -710.743797 Eh
Sum of electronic and thermal Enthalpies -710.742853 Eh
Sum of electronic and thermal Free Energies -710.809761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2695 0.5743 -1.8991 3.0145

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5632 -87.7409 -106.7512 -1.3625 7.5129 -1.3100

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