GENERAL INFO

Title: 000232782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21NO2
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: -902.503309885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3260 1.5500 -0.7160 2.1618

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6037 -116.0012 -125.2436 -2.6443 -8.1434 -5.9191

JOB |

Energies

Energy Value Units
SCF Done: -902.503261295 Eh
Zero-point correction 0.343583 Eh
Thermal correction to Energy 0.364213 Eh
Thermal correction to Enthalpy 0.365157 Eh
Thermal correction to Gibbs Free Energy 0.293842 Eh
Sum of electronic and zero-point Energies -902.159678 Eh
Sum of electronic and thermal Energies -902.139048 Eh
Sum of electronic and thermal Enthalpies -902.138104 Eh
Sum of electronic and thermal Free Energies -902.209419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3113 1.6996 0.2510 2.1613

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0923 -113.4688 -128.0212 0.0440 -7.8457 2.7688

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