GENERAL INFO

Title: 000201568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -864.415223002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2832 -1.9871 1.7353 2.6533

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8633 -109.5395 -116.0399 2.6067 12.1235 -0.1141

JOB |

Energies

Energy Value Units
SCF Done: -864.415095661 Eh
Zero-point correction 0.340330 Eh
Thermal correction to Energy 0.359706 Eh
Thermal correction to Enthalpy 0.360650 Eh
Thermal correction to Gibbs Free Energy 0.291085 Eh
Sum of electronic and zero-point Energies -864.074766 Eh
Sum of electronic and thermal Energies -864.055390 Eh
Sum of electronic and thermal Enthalpies -864.054446 Eh
Sum of electronic and thermal Free Energies -864.124011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3575 2.2750 1.3176 2.6532

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0293 -109.5325 -118.6556 0.4302 -11.3934 -0.4596

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