GENERAL INFO

Title: 000058561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 2 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: -918.567644475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7392 -1.9125 1.1629 3.5373

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7182 -118.5936 -123.7858 8.9009 -13.5904 0.2418

JOB |

Energies

Energy Value Units
SCF Done: -918.567604713 Eh
Zero-point correction 0.336524 Eh
Thermal correction to Energy 0.357082 Eh
Thermal correction to Enthalpy 0.358027 Eh
Thermal correction to Gibbs Free Energy 0.282006 Eh
Sum of electronic and zero-point Energies -918.231081 Eh
Sum of electronic and thermal Energies -918.210522 Eh
Sum of electronic and thermal Enthalpies -918.209578 Eh
Sum of electronic and thermal Free Energies -918.285599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7575 1.7685 -1.3365 3.5380

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2917 -118.2514 -123.8241 -7.7117 14.5971 -0.4181

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