GENERAL INFO

Title: 000217424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133751
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: -789.494787803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8417 1.9261 1.8899 2.8266

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5427 -125.1162 -96.4231 -6.0644 -5.8262 3.4092

JOB |

Energies

Energy Value Units
SCF Done: -789.494738007 Eh
Zero-point correction 0.352488 Eh
Thermal correction to Energy 0.371421 Eh
Thermal correction to Enthalpy 0.372365 Eh
Thermal correction to Gibbs Free Energy 0.304435 Eh
Sum of electronic and zero-point Energies -789.142250 Eh
Sum of electronic and thermal Energies -789.123317 Eh
Sum of electronic and thermal Enthalpies -789.122373 Eh
Sum of electronic and thermal Free Energies -789.190303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2253 2.3063 -1.6183 2.8264

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9616 -127.6778 -97.5906 0.7821 -7.6443 -3.9102

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