GENERAL INFO

Title: 000272403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171288
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: -789.468740929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6327 -1.9218 -1.1846 2.3445

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3894 -109.8376 -105.1667 -2.9092 -1.8534 -3.6883

JOB |

Energies

Energy Value Units
SCF Done: -789.468737959 Eh
Zero-point correction 0.353696 Eh
Thermal correction to Energy 0.370991 Eh
Thermal correction to Enthalpy 0.371935 Eh
Thermal correction to Gibbs Free Energy 0.309433 Eh
Sum of electronic and zero-point Energies -789.115042 Eh
Sum of electronic and thermal Energies -789.097747 Eh
Sum of electronic and thermal Enthalpies -789.096803 Eh
Sum of electronic and thermal Free Energies -789.159305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7221 1.1791 1.8930 2.3442

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5625 -106.0462 -108.8816 1.9053 3.1647 -4.1103

Report data Creative Commons License
This HTML file Creative Commons License