GENERAL INFO

Title: 000077039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 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: -633.686322077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0451 1.2323 0.0278 1.2334

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7951 -80.4187 -87.0307 3.6955 0.6543 1.2740

JOB |

Energies

Energy Value Units
SCF Done: -633.686329311 Eh
Zero-point correction 0.260354 Eh
Thermal correction to Energy 0.276288 Eh
Thermal correction to Enthalpy 0.277232 Eh
Thermal correction to Gibbs Free Energy 0.215288 Eh
Sum of electronic and zero-point Energies -633.425976 Eh
Sum of electronic and thermal Energies -633.410041 Eh
Sum of electronic and thermal Enthalpies -633.409097 Eh
Sum of electronic and thermal Free Energies -633.471041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0682 1.2283 -0.0886 1.2334

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9252 -80.5305 -86.8932 -3.6789 0.8067 -1.5724

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