GENERAL INFO

Title: 000098011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -556.416090405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4415 -4.6772 2.4462 5.8156

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4239 -83.6259 -75.5423 -2.4228 1.3637 4.3975

JOB |

Energies

Energy Value Units
SCF Done: -556.416059967 Eh
Zero-point correction 0.225352 Eh
Thermal correction to Energy 0.240111 Eh
Thermal correction to Enthalpy 0.241056 Eh
Thermal correction to Gibbs Free Energy 0.181259 Eh
Sum of electronic and zero-point Energies -556.190708 Eh
Sum of electronic and thermal Energies -556.175949 Eh
Sum of electronic and thermal Enthalpies -556.175004 Eh
Sum of electronic and thermal Free Energies -556.234801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3246 -4.6481 -2.6103 5.8157

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4206 -85.4080 -75.9801 2.1824 1.7910 -5.4525

Report data Creative Commons License
This HTML file Creative Commons License