GENERAL INFO

Title: 000211112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126575
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: -789.514148984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7388 -2.8449 -2.1012 6.7411

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1240 -115.1280 -106.4621 -6.3969 -7.7195 -4.1303

JOB |

Energies

Energy Value Units
SCF Done: -789.514119237 Eh
Zero-point correction 0.350027 Eh
Thermal correction to Energy 0.370048 Eh
Thermal correction to Enthalpy 0.370992 Eh
Thermal correction to Gibbs Free Energy 0.299110 Eh
Sum of electronic and zero-point Energies -789.164092 Eh
Sum of electronic and thermal Energies -789.144071 Eh
Sum of electronic and thermal Enthalpies -789.143127 Eh
Sum of electronic and thermal Free Energies -789.215010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5962 -1.3871 -0.0563 6.7407

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2734 -101.3187 -109.7546 0.3011 -1.6084 0.6028

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