GENERAL INFO

Title: 000198555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 O 2
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: -789.519932237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6322 0.0558 0.1327 0.6484

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8211 -103.9961 -102.6694 -3.2330 -7.4178 3.0009

JOB |

Energies

Energy Value Units
SCF Done: -789.519959430 Eh
Zero-point correction 0.353416 Eh
Thermal correction to Energy 0.371920 Eh
Thermal correction to Enthalpy 0.372865 Eh
Thermal correction to Gibbs Free Energy 0.306999 Eh
Sum of electronic and zero-point Energies -789.166543 Eh
Sum of electronic and thermal Energies -789.148039 Eh
Sum of electronic and thermal Enthalpies -789.147095 Eh
Sum of electronic and thermal Free Energies -789.212960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6191 0.0058 0.1939 0.6488

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3644 -105.6275 -102.3477 -0.5592 9.0857 -2.1968

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