GENERAL INFO

Title: 000047302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30377
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: -864.484519530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5587 -0.4265 0.0011 3.5841

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8715 -123.1701 -119.1469 -4.1378 0.0425 0.0171

JOB |

Energies

Energy Value Units
SCF Done: -864.484522676 Eh
Zero-point correction 0.347221 Eh
Thermal correction to Energy 0.362643 Eh
Thermal correction to Enthalpy 0.363587 Eh
Thermal correction to Gibbs Free Energy 0.303964 Eh
Sum of electronic and zero-point Energies -864.137301 Eh
Sum of electronic and thermal Energies -864.121880 Eh
Sum of electronic and thermal Enthalpies -864.120936 Eh
Sum of electronic and thermal Free Energies -864.180559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5610 -0.4069 -0.0019 3.5842

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6312 -123.2115 -119.1467 4.1313 0.0090 0.0110

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