GENERAL INFO

Title: 000161861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101488
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: -633.703435076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3542 3.7755 0.0784 4.0118

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5234 -75.2485 -87.6189 -7.3072 2.2895 -1.0678

JOB |

Energies

Energy Value Units
SCF Done: -633.703428698 Eh
Zero-point correction 0.260603 Eh
Thermal correction to Energy 0.275987 Eh
Thermal correction to Enthalpy 0.276931 Eh
Thermal correction to Gibbs Free Energy 0.216679 Eh
Sum of electronic and zero-point Energies -633.442825 Eh
Sum of electronic and thermal Energies -633.427442 Eh
Sum of electronic and thermal Enthalpies -633.426498 Eh
Sum of electronic and thermal Free Energies -633.486750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2500 3.7958 0.3532 4.0119

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4147 -76.2892 -87.6971 -8.2569 1.7129 -0.3864

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