GENERAL INFO

Title: 000189903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 1 O 2
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: -903.626788653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8118 -2.1161 -0.0458 2.7861

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2350 -121.5341 -118.0288 -9.9528 8.6290 -4.2978

JOB |

Energies

Energy Value Units
SCF Done: -903.626766805 Eh
Zero-point correction 0.367749 Eh
Thermal correction to Energy 0.388111 Eh
Thermal correction to Enthalpy 0.389055 Eh
Thermal correction to Gibbs Free Energy 0.320659 Eh
Sum of electronic and zero-point Energies -903.259017 Eh
Sum of electronic and thermal Energies -903.238656 Eh
Sum of electronic and thermal Enthalpies -903.237712 Eh
Sum of electronic and thermal Free Energies -903.306107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8543 -1.6015 -1.3256 2.7858

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8471 -114.9922 -122.7457 -12.2839 1.2958 -3.7251

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