GENERAL INFO

Title: 000025734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 3 O 1
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: -897.490365364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6273 -3.7708 0.6279 3.8739

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0853 -121.1144 -127.8682 -2.8152 -5.4699 7.1169

JOB |

Energies

Energy Value Units
SCF Done: -897.490341376 Eh
Zero-point correction 0.327172 Eh
Thermal correction to Energy 0.345886 Eh
Thermal correction to Enthalpy 0.346830 Eh
Thermal correction to Gibbs Free Energy 0.279512 Eh
Sum of electronic and zero-point Energies -897.163170 Eh
Sum of electronic and thermal Energies -897.144455 Eh
Sum of electronic and thermal Enthalpies -897.143511 Eh
Sum of electronic and thermal Free Energies -897.210830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9955 3.6237 0.9417 3.8742

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4439 -120.1839 -129.0425 -1.9939 6.1019 -6.1684

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