GENERAL INFO

Title: 000250493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156098
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: -789.549225704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1974 5.1574 1.1469 6.1756

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8016 -124.2391 -107.9218 11.3624 -0.9127 -2.9053

JOB |

Energies

Energy Value Units
SCF Done: -789.549368447 Eh
Zero-point correction 0.354832 Eh
Thermal correction to Energy 0.372800 Eh
Thermal correction to Enthalpy 0.373744 Eh
Thermal correction to Gibbs Free Energy 0.307312 Eh
Sum of electronic and zero-point Energies -789.194537 Eh
Sum of electronic and thermal Energies -789.176568 Eh
Sum of electronic and thermal Enthalpies -789.175624 Eh
Sum of electronic and thermal Free Energies -789.242057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0361 -4.6079 2.7732 6.1759

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2332 -122.2686 -111.9171 10.7534 -3.2080 7.9066

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