GENERAL INFO

Title: 000103756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83514
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: -675.127740083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4298 -3.2322 -2.0782 3.8667

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6614 -99.0018 -98.8644 0.0063 0.1164 0.4417

JOB |

Energies

Energy Value Units
SCF Done: -675.127732835 Eh
Zero-point correction 0.318402 Eh
Thermal correction to Energy 0.335974 Eh
Thermal correction to Enthalpy 0.336918 Eh
Thermal correction to Gibbs Free Energy 0.271019 Eh
Sum of electronic and zero-point Energies -674.809331 Eh
Sum of electronic and thermal Energies -674.791759 Eh
Sum of electronic and thermal Enthalpies -674.790814 Eh
Sum of electronic and thermal Free Energies -674.856714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1811 -3.1738 -1.8656 3.8663

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2293 -98.0365 -99.0317 -2.4345 1.3919 -0.0218

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