GENERAL INFO

Title: 000110988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88718
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: -828.532164178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4707 -1.7495 0.7340 1.9547

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3590 -121.9328 -112.5157 -4.0286 -0.0502 4.6478

JOB |

Energies

Energy Value Units
SCF Done: -828.532170834 Eh
Zero-point correction 0.363745 Eh
Thermal correction to Energy 0.383756 Eh
Thermal correction to Enthalpy 0.384700 Eh
Thermal correction to Gibbs Free Energy 0.314284 Eh
Sum of electronic and zero-point Energies -828.168426 Eh
Sum of electronic and thermal Energies -828.148415 Eh
Sum of electronic and thermal Enthalpies -828.147471 Eh
Sum of electronic and thermal Free Energies -828.217887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4261 1.8075 0.6096 1.9545

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0368 -122.4178 -111.9444 -3.4864 0.5073 -3.9020

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