GENERAL INFO

Title: 000087433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55942
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: -903.687671283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4253 2.4746 -1.5445 3.2466

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3532 -130.5810 -127.1318 11.6554 -3.1890 5.4700

JOB |

Energies

Energy Value Units
SCF Done: -903.687667139 Eh
Zero-point correction 0.373269 Eh
Thermal correction to Energy 0.392178 Eh
Thermal correction to Enthalpy 0.393123 Eh
Thermal correction to Gibbs Free Energy 0.327073 Eh
Sum of electronic and zero-point Energies -903.314398 Eh
Sum of electronic and thermal Energies -903.295489 Eh
Sum of electronic and thermal Enthalpies -903.294545 Eh
Sum of electronic and thermal Free Energies -903.360594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4682 2.2680 1.7989 3.2459

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2926 -129.6834 -128.1219 -11.0673 -5.3207 -5.4646

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