GENERAL INFO

Title: 000057660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35821
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: -789.572985568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3994 3.4271 -2.1950 4.7245

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0454 -103.8225 -109.1322 -16.7329 0.1063 -1.4521

JOB |

Energies

Energy Value Units
SCF Done: -789.572984334 Eh
Zero-point correction 0.350446 Eh
Thermal correction to Energy 0.371331 Eh
Thermal correction to Enthalpy 0.372275 Eh
Thermal correction to Gibbs Free Energy 0.298363 Eh
Sum of electronic and zero-point Energies -789.222538 Eh
Sum of electronic and thermal Energies -789.201653 Eh
Sum of electronic and thermal Enthalpies -789.200709 Eh
Sum of electronic and thermal Free Energies -789.274621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3656 -3.4257 -2.2336 4.7244

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6592 -103.7870 -109.1150 -17.1024 -0.2330 1.0126

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