GENERAL INFO

Title: 000035914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24134
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: -902.471448112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0579 0.3822 -0.7855 0.8754

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4827 -119.7178 -116.2877 -2.0564 5.1907 0.6574

JOB |

Energies

Energy Value Units
SCF Done: -902.471455187 Eh
Zero-point correction 0.347346 Eh
Thermal correction to Energy 0.367122 Eh
Thermal correction to Enthalpy 0.368066 Eh
Thermal correction to Gibbs Free Energy 0.297679 Eh
Sum of electronic and zero-point Energies -902.124110 Eh
Sum of electronic and thermal Energies -902.104333 Eh
Sum of electronic and thermal Enthalpies -902.103389 Eh
Sum of electronic and thermal Free Energies -902.173776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0271 0.5151 -0.7068 0.8750

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0912 -119.9714 -116.4614 -2.9364 4.8384 0.2168

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