GENERAL INFO

Title: 000212604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125307
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: -902.470509862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4675 -1.0242 0.1735 1.7980

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1195 -110.5438 -123.2917 -3.4371 5.3333 -0.0809

JOB |

Energies

Energy Value Units
SCF Done: -902.470501224 Eh
Zero-point correction 0.348460 Eh
Thermal correction to Energy 0.367688 Eh
Thermal correction to Enthalpy 0.368632 Eh
Thermal correction to Gibbs Free Energy 0.296610 Eh
Sum of electronic and zero-point Energies -902.122041 Eh
Sum of electronic and thermal Energies -902.102813 Eh
Sum of electronic and thermal Enthalpies -902.101869 Eh
Sum of electronic and thermal Free Energies -902.173891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7628 -1.5372 0.5354 1.7976

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4567 -115.0028 -125.0363 -5.1101 5.1416 1.5768

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