GENERAL INFO

Title: 000041169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 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: -901.302003601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0593 0.7039 0.7194 1.0082

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4458 -104.4413 -125.2076 -2.5671 4.2842 2.1958

JOB |

Energies

Energy Value Units
SCF Done: -901.302021167 Eh
Zero-point correction 0.327642 Eh
Thermal correction to Energy 0.345865 Eh
Thermal correction to Enthalpy 0.346809 Eh
Thermal correction to Gibbs Free Energy 0.282325 Eh
Sum of electronic and zero-point Energies -900.974379 Eh
Sum of electronic and thermal Energies -900.956156 Eh
Sum of electronic and thermal Enthalpies -900.955212 Eh
Sum of electronic and thermal Free Energies -901.019696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2889 0.6479 -0.7172 1.0088

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8461 -107.1996 -125.0504 5.7428 3.5154 -3.3767

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