GENERAL INFO

Title: 000293698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21NO2
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: -902.511772611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0103 6.1763 2.6275 6.7876

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6423 -129.2572 -126.6258 -11.5768 -6.8235 -7.0725

JOB |

Energies

Energy Value Units
SCF Done: -902.511733417 Eh
Zero-point correction 0.351077 Eh
Thermal correction to Energy 0.369336 Eh
Thermal correction to Enthalpy 0.370280 Eh
Thermal correction to Gibbs Free Energy 0.304429 Eh
Sum of electronic and zero-point Energies -902.160656 Eh
Sum of electronic and thermal Energies -902.142397 Eh
Sum of electronic and thermal Enthalpies -902.141453 Eh
Sum of electronic and thermal Free Energies -902.207304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9077 -6.3481 2.2260 6.7880

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0336 -131.2656 -125.5594 -10.6813 5.8084 6.8724

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