GENERAL INFO

Title: 000246930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151326
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: -711.011917037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8995 4.4552 3.4139 5.6844

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9131 -99.8769 -99.0396 6.7176 5.0558 -4.8858

JOB |

Energies

Energy Value Units
SCF Done: -711.011873677 Eh
Zero-point correction 0.293928 Eh
Thermal correction to Energy 0.311520 Eh
Thermal correction to Enthalpy 0.312464 Eh
Thermal correction to Gibbs Free Energy 0.247822 Eh
Sum of electronic and zero-point Energies -710.717946 Eh
Sum of electronic and thermal Energies -710.700354 Eh
Sum of electronic and thermal Enthalpies -710.699409 Eh
Sum of electronic and thermal Free Energies -710.764052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1520 -4.0225 4.0145 5.6850

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4827 -101.3317 -102.4093 3.3352 -2.7852 7.2480

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