GENERAL INFO

Title: 000179190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -902.533284949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6782 -0.1174 -3.7870 3.8491

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4810 -108.3611 -130.9849 3.0476 13.2956 0.9507

JOB |

Energies

Energy Value Units
SCF Done: -902.533225054 Eh
Zero-point correction 0.345992 Eh
Thermal correction to Energy 0.365613 Eh
Thermal correction to Enthalpy 0.366557 Eh
Thermal correction to Gibbs Free Energy 0.295775 Eh
Sum of electronic and zero-point Energies -902.187233 Eh
Sum of electronic and thermal Energies -902.167612 Eh
Sum of electronic and thermal Enthalpies -902.166668 Eh
Sum of electronic and thermal Free Energies -902.237450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5721 -0.1053 3.8052 3.8494

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8377 -108.4398 -129.8702 0.3428 -12.2127 4.1887

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