GENERAL INFO

Title: 000111455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 1 O 1
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: -790.513627724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0575 1.0363 -2.3885 3.3185

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9187 -111.3110 -117.5114 -13.0443 2.8333 -0.3266

JOB |

Energies

Energy Value Units
SCF Done: -790.513726082 Eh
Zero-point correction 0.359121 Eh
Thermal correction to Energy 0.378501 Eh
Thermal correction to Enthalpy 0.379445 Eh
Thermal correction to Gibbs Free Energy 0.309913 Eh
Sum of electronic and zero-point Energies -790.154605 Eh
Sum of electronic and thermal Energies -790.135225 Eh
Sum of electronic and thermal Enthalpies -790.134281 Eh
Sum of electronic and thermal Free Energies -790.203813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0051 0.7714 2.5287 3.3181

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7284 -113.0127 -117.1315 12.5022 5.5312 0.8402

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