GENERAL INFO

Title: 000074431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42234
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: -828.538838218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0966 0.2764 0.2449 2.1289

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1157 -113.1675 -120.8745 0.0794 6.1101 -2.9355

JOB |

Energies

Energy Value Units
SCF Done: -828.538847207 Eh
Zero-point correction 0.364967 Eh
Thermal correction to Energy 0.384995 Eh
Thermal correction to Enthalpy 0.385939 Eh
Thermal correction to Gibbs Free Energy 0.314029 Eh
Sum of electronic and zero-point Energies -828.173880 Eh
Sum of electronic and thermal Energies -828.153853 Eh
Sum of electronic and thermal Enthalpies -828.152908 Eh
Sum of electronic and thermal Free Energies -828.224818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1163 -0.0733 -0.2217 2.1291

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9054 -111.7657 -122.2679 1.7392 5.3522 1.2093

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