GENERAL INFO

Title: 000217425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23NO2
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: -789.500208736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7925 -0.2330 -0.2838 1.8297

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7369 -112.0469 -101.0526 -4.8516 -4.6099 5.6511

JOB |

Energies

Energy Value Units
SCF Done: -789.500216161 Eh
Zero-point correction 0.351543 Eh
Thermal correction to Energy 0.370559 Eh
Thermal correction to Enthalpy 0.371503 Eh
Thermal correction to Gibbs Free Energy 0.304112 Eh
Sum of electronic and zero-point Energies -789.148673 Eh
Sum of electronic and thermal Energies -789.129658 Eh
Sum of electronic and thermal Enthalpies -789.128713 Eh
Sum of electronic and thermal Free Energies -789.196104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7342 -0.2255 -0.5384 1.8298

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4630 -114.6913 -100.2985 -1.9035 -7.7185 -2.1336

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