GENERAL INFO

Title: 000022887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -903.719915016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4782 1.8016 0.2050 1.8752

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1274 -131.5628 -116.7093 -1.1633 -1.1011 -0.1664

JOB |

Energies

Energy Value Units
SCF Done: -903.719894181 Eh
Zero-point correction 0.369566 Eh
Thermal correction to Energy 0.390537 Eh
Thermal correction to Enthalpy 0.391481 Eh
Thermal correction to Gibbs Free Energy 0.317157 Eh
Sum of electronic and zero-point Energies -903.350328 Eh
Sum of electronic and thermal Energies -903.329358 Eh
Sum of electronic and thermal Enthalpies -903.328413 Eh
Sum of electronic and thermal Free Energies -903.402737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5233 -1.7999 -0.0628 1.8754

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5040 -131.6252 -116.6018 1.8584 1.1088 0.8729

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