GENERAL INFO

Title: 000135049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -558.946189981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1055 2.9894 0.4314 6.8118

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0504 -68.3009 -66.4129 9.0512 -7.1667 1.3289

JOB |

Energies

Energy Value Units
SCF Done: -558.946199333 Eh
Zero-point correction 0.273011 Eh
Thermal correction to Energy 0.285963 Eh
Thermal correction to Enthalpy 0.286908 Eh
Thermal correction to Gibbs Free Energy 0.234510 Eh
Sum of electronic and zero-point Energies -558.673188 Eh
Sum of electronic and thermal Energies -558.660236 Eh
Sum of electronic and thermal Enthalpies -558.659292 Eh
Sum of electronic and thermal Free Energies -558.711689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6691 2.6918 -1.4819 6.4483

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6351 -69.1721 -65.9607 -11.0899 -1.6636 0.7800

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