GENERAL INFO

Title: 000027706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18360
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: -864.466650560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7112 -3.2557 -0.9171 3.4564

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5184 -121.1169 -119.7353 -1.8784 2.6931 -2.3952

JOB |

Energies

Energy Value Units
SCF Done: -864.466594487 Eh
Zero-point correction 0.342606 Eh
Thermal correction to Energy 0.361423 Eh
Thermal correction to Enthalpy 0.362367 Eh
Thermal correction to Gibbs Free Energy 0.294375 Eh
Sum of electronic and zero-point Energies -864.123989 Eh
Sum of electronic and thermal Energies -864.105172 Eh
Sum of electronic and thermal Enthalpies -864.104228 Eh
Sum of electronic and thermal Free Energies -864.172220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7336 3.2051 1.0651 3.4562

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4706 -120.6276 -120.0232 1.9541 -2.7939 -2.6005

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