GENERAL INFO

Title: 000018147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -594.471806743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2728 3.3879 0.1448 4.7127

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6914 -75.1029 -78.6160 6.3150 0.9852 8.2221

JOB |

Energies

Energy Value Units
SCF Done: -594.471811976 Eh
Zero-point correction 0.233957 Eh
Thermal correction to Energy 0.247344 Eh
Thermal correction to Enthalpy 0.248288 Eh
Thermal correction to Gibbs Free Energy 0.194025 Eh
Sum of electronic and zero-point Energies -594.237855 Eh
Sum of electronic and thermal Energies -594.224468 Eh
Sum of electronic and thermal Enthalpies -594.223524 Eh
Sum of electronic and thermal Free Energies -594.277787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2296 -3.4291 0.1350 4.7125

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8233 -74.0013 -79.9158 -5.6913 -0.3836 7.8307

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