GENERAL INFO

Title: 000202625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 1 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: -519.321833278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0321 1.4063 1.1093 1.7915

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6606 -65.8429 -75.2402 -8.4283 7.0725 -0.5518

JOB |

Energies

Energy Value Units
SCF Done: -519.321794272 Eh
Zero-point correction 0.229633 Eh
Thermal correction to Energy 0.242637 Eh
Thermal correction to Enthalpy 0.243581 Eh
Thermal correction to Gibbs Free Energy 0.189818 Eh
Sum of electronic and zero-point Energies -519.092161 Eh
Sum of electronic and thermal Energies -519.079157 Eh
Sum of electronic and thermal Enthalpies -519.078213 Eh
Sum of electronic and thermal Free Energies -519.131976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0064 -1.1305 -1.3899 1.7916

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1967 -66.6822 -75.0224 9.8049 -4.9883 1.4953

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