GENERAL INFO

Title: 000209705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122767
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: -902.507662171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3400 -0.1799 0.2816 2.3638

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4429 -117.4191 -126.6969 3.1157 -0.8889 1.2001

JOB |

Energies

Energy Value Units
SCF Done: -902.507652999 Eh
Zero-point correction 0.348641 Eh
Thermal correction to Energy 0.365797 Eh
Thermal correction to Enthalpy 0.366742 Eh
Thermal correction to Gibbs Free Energy 0.304638 Eh
Sum of electronic and zero-point Energies -902.159012 Eh
Sum of electronic and thermal Energies -902.141856 Eh
Sum of electronic and thermal Enthalpies -902.140911 Eh
Sum of electronic and thermal Free Energies -902.203015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3435 -0.1725 -0.2562 2.3637

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1592 -117.4595 -126.7199 -2.9723 -0.7614 -1.2548

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