GENERAL INFO

Title: 000027182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18745
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: -828.547980629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6453 2.2317 -0.0104 2.3231

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1825 -109.0127 -117.6315 10.4162 -0.6818 -2.6796

JOB |

Energies

Energy Value Units
SCF Done: -828.547964501 Eh
Zero-point correction 0.364360 Eh
Thermal correction to Energy 0.384787 Eh
Thermal correction to Enthalpy 0.385732 Eh
Thermal correction to Gibbs Free Energy 0.312515 Eh
Sum of electronic and zero-point Energies -828.183604 Eh
Sum of electronic and thermal Energies -828.163177 Eh
Sum of electronic and thermal Enthalpies -828.162233 Eh
Sum of electronic and thermal Free Energies -828.235450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6257 -2.2220 -0.2606 2.3231

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2885 -108.7925 -118.2196 -10.4764 -0.5025 -1.8583

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