GENERAL INFO

Title: 000293700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21NO
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: -751.224645582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5394 1.3224 0.9854 2.2560

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9823 -106.9113 -104.2621 -1.8282 -1.4554 -2.5900

JOB |

Energies

Energy Value Units
SCF Done: -751.224618975 Eh
Zero-point correction 0.329933 Eh
Thermal correction to Energy 0.347694 Eh
Thermal correction to Enthalpy 0.348638 Eh
Thermal correction to Gibbs Free Energy 0.283110 Eh
Sum of electronic and zero-point Energies -750.894686 Eh
Sum of electronic and thermal Energies -750.876925 Eh
Sum of electronic and thermal Enthalpies -750.875981 Eh
Sum of electronic and thermal Free Energies -750.941509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3202 1.8256 0.1143 2.2558

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0023 -107.9666 -102.6984 3.0301 0.0991 0.0358

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