GENERAL INFO

Title: 000156116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94683
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: -918.563172415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8408 -2.2058 -1.7882 4.7765

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1066 -115.8019 -128.3375 -7.5122 4.1027 -0.7393

JOB |

Energies

Energy Value Units
SCF Done: -918.563107770 Eh
Zero-point correction 0.335890 Eh
Thermal correction to Energy 0.356416 Eh
Thermal correction to Enthalpy 0.357360 Eh
Thermal correction to Gibbs Free Energy 0.282692 Eh
Sum of electronic and zero-point Energies -918.227218 Eh
Sum of electronic and thermal Energies -918.206692 Eh
Sum of electronic and thermal Enthalpies -918.205748 Eh
Sum of electronic and thermal Free Energies -918.280416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8182 2.2539 -1.7767 4.7766

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9111 -115.3321 -127.6948 -7.9862 -6.7647 2.3603

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