GENERAL INFO

Title: 000058889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -828.568656373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4790 1.7431 -0.2381 1.8233

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0151 -105.0512 -122.2770 6.3488 -4.6219 0.0544

JOB |

Energies

Energy Value Units
SCF Done: -828.568747529 Eh
Zero-point correction 0.367567 Eh
Thermal correction to Energy 0.386016 Eh
Thermal correction to Enthalpy 0.386960 Eh
Thermal correction to Gibbs Free Energy 0.320770 Eh
Sum of electronic and zero-point Energies -828.201180 Eh
Sum of electronic and thermal Energies -828.182731 Eh
Sum of electronic and thermal Enthalpies -828.181787 Eh
Sum of electronic and thermal Free Energies -828.247977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6954 -1.5072 -0.7563 1.8241

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0341 -108.2024 -121.0600 5.5903 6.8133 4.0762

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