GENERAL INFO

Title: 000249822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153030
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: -711.071914157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0534 -0.2199 -0.0393 0.2297

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9155 -91.8281 -100.3745 6.0021 -0.1242 -0.6144

JOB |

Energies

Energy Value Units
SCF Done: -711.071870931 Eh
Zero-point correction 0.295873 Eh
Thermal correction to Energy 0.312111 Eh
Thermal correction to Enthalpy 0.313056 Eh
Thermal correction to Gibbs Free Energy 0.251841 Eh
Sum of electronic and zero-point Energies -710.775998 Eh
Sum of electronic and thermal Energies -710.759759 Eh
Sum of electronic and thermal Enthalpies -710.758815 Eh
Sum of electronic and thermal Free Energies -710.820030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0593 -0.2146 -0.0567 0.2297

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6475 -92.0614 -100.4331 5.7064 0.0079 -0.0106

Report data Creative Commons License
This HTML file Creative Commons License