GENERAL INFO

Title: 000023775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15859
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: -902.484688778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4700 0.4364 -3.5116 4.9560

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3746 -112.0518 -126.3252 -4.5374 -5.8900 5.2794

JOB |

Energies

Energy Value Units
SCF Done: -902.484575932 Eh
Zero-point correction 0.345484 Eh
Thermal correction to Energy 0.365319 Eh
Thermal correction to Enthalpy 0.366263 Eh
Thermal correction to Gibbs Free Energy 0.296457 Eh
Sum of electronic and zero-point Energies -902.139092 Eh
Sum of electronic and thermal Energies -902.119257 Eh
Sum of electronic and thermal Enthalpies -902.118313 Eh
Sum of electronic and thermal Free Energies -902.188119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8004 0.0417 -3.1808 4.9560

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6440 -110.3731 -126.4715 -4.3616 -5.6624 3.7178

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