GENERAL INFO

Title: 000275047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO
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: -634.722675482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9250 -2.8151 -2.7670 4.0542

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2156 -95.0956 -88.9063 2.5222 -0.4769 -5.2486

JOB |

Energies

Energy Value Units
SCF Done: -634.722626876 Eh
Zero-point correction 0.272417 Eh
Thermal correction to Energy 0.286161 Eh
Thermal correction to Enthalpy 0.287105 Eh
Thermal correction to Gibbs Free Energy 0.231441 Eh
Sum of electronic and zero-point Energies -634.450210 Eh
Sum of electronic and thermal Energies -634.436466 Eh
Sum of electronic and thermal Enthalpies -634.435522 Eh
Sum of electronic and thermal Free Energies -634.491186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0072 3.8730 0.6500 4.0543

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3933 -98.3128 -86.0809 -2.6377 1.2847 1.2414

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