GENERAL INFO

Title: 000154531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 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: -900.092181634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3605 -0.2091 -0.1345 8.3642

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1675 -112.0763 -123.9906 -3.0927 1.2132 0.2099

JOB |

Energies

Energy Value Units
SCF Done: -900.092181297 Eh
Zero-point correction 0.306777 Eh
Thermal correction to Energy 0.323426 Eh
Thermal correction to Enthalpy 0.324370 Eh
Thermal correction to Gibbs Free Energy 0.262267 Eh
Sum of electronic and zero-point Energies -899.785404 Eh
Sum of electronic and thermal Energies -899.768755 Eh
Sum of electronic and thermal Enthalpies -899.767811 Eh
Sum of electronic and thermal Free Energies -899.829915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3618 -0.1594 -0.1179 8.3642

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8644 -112.1265 -123.9858 -3.0040 1.1078 0.1626

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