GENERAL INFO

Title: 000150571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 3 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: -972.654855452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0418 -1.8544 -0.1819 3.5671

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8125 -117.6714 -135.0636 -9.7394 1.1904 -5.5908

JOB |

Energies

Energy Value Units
SCF Done: -972.654763710 Eh
Zero-point correction 0.330204 Eh
Thermal correction to Energy 0.349562 Eh
Thermal correction to Enthalpy 0.350507 Eh
Thermal correction to Gibbs Free Energy 0.280909 Eh
Sum of electronic and zero-point Energies -972.324559 Eh
Sum of electronic and thermal Energies -972.305201 Eh
Sum of electronic and thermal Enthalpies -972.304257 Eh
Sum of electronic and thermal Free Energies -972.373855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9764 1.8490 0.6686 3.5672

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0957 -115.9170 -136.3302 9.3450 1.8954 -1.3630

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