GENERAL INFO

Title: 000002119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432
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: -789.491173350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8904 0.4385 0.2409 3.9225

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1656 -106.7046 -109.2290 -5.4007 -6.6772 -3.0174

JOB |

Energies

Energy Value Units
SCF Done: -789.491105344 Eh
Zero-point correction 0.349303 Eh
Thermal correction to Energy 0.369446 Eh
Thermal correction to Enthalpy 0.370390 Eh
Thermal correction to Gibbs Free Energy 0.298561 Eh
Sum of electronic and zero-point Energies -789.141802 Eh
Sum of electronic and thermal Energies -789.121659 Eh
Sum of electronic and thermal Enthalpies -789.120715 Eh
Sum of electronic and thermal Free Energies -789.192544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9032 -0.3636 0.1468 3.9229

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1788 -108.4082 -106.4242 7.8876 5.4340 -2.5603

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