GENERAL INFO

Title: 000138854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 O 1
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: -557.429735880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3255 3.2287 -1.3194 3.5030

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0760 -75.9464 -81.2729 -6.8333 1.8985 -1.9751

JOB |

Energies

Energy Value Units
SCF Done: -557.429746622 Eh
Zero-point correction 0.235076 Eh
Thermal correction to Energy 0.247967 Eh
Thermal correction to Enthalpy 0.248911 Eh
Thermal correction to Gibbs Free Energy 0.194895 Eh
Sum of electronic and zero-point Energies -557.194671 Eh
Sum of electronic and thermal Energies -557.181780 Eh
Sum of electronic and thermal Enthalpies -557.180836 Eh
Sum of electronic and thermal Free Energies -557.234852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2798 3.4911 0.0708 3.5030

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7891 -75.4747 -81.9316 6.5336 -0.2228 0.0964

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