GENERAL INFO

Title: 000147038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -675.122419531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9960 0.4852 0.8879 1.4199

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6233 -93.3004 -101.4491 2.3474 -1.6425 -1.2507

JOB |

Energies

Energy Value Units
SCF Done: -675.122384772 Eh
Zero-point correction 0.320427 Eh
Thermal correction to Energy 0.336808 Eh
Thermal correction to Enthalpy 0.337752 Eh
Thermal correction to Gibbs Free Energy 0.277400 Eh
Sum of electronic and zero-point Energies -674.801958 Eh
Sum of electronic and thermal Energies -674.785577 Eh
Sum of electronic and thermal Enthalpies -674.784633 Eh
Sum of electronic and thermal Free Energies -674.844984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0644 -0.3720 -0.8638 1.4204

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1668 -93.6194 -101.5595 -1.2486 2.4511 -1.0324

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