GENERAL INFO

Title: 000095855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 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: -634.979147431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1063 0.9642 -0.2477 4.2253

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6432 -100.9726 -83.7894 -2.0427 -0.0361 1.0424

JOB |

Energies

Energy Value Units
SCF Done: -634.979152027 Eh
Zero-point correction 0.284811 Eh
Thermal correction to Energy 0.300287 Eh
Thermal correction to Enthalpy 0.301232 Eh
Thermal correction to Gibbs Free Energy 0.241664 Eh
Sum of electronic and zero-point Energies -634.694341 Eh
Sum of electronic and thermal Energies -634.678865 Eh
Sum of electronic and thermal Enthalpies -634.677920 Eh
Sum of electronic and thermal Free Energies -634.737488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1101 -0.9593 -0.1990 4.2252

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7599 -101.0570 -83.7439 -1.8338 -0.0123 -0.6144

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