GENERAL INFO

Title: 000114388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -827.347913064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1307 -0.4134 -1.8053 2.1699

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0021 -112.9336 -114.0843 -7.2150 7.9387 -1.6883

JOB |

Energies

Energy Value Units
SCF Done: -827.347983763 Eh
Zero-point correction 0.343748 Eh
Thermal correction to Energy 0.362424 Eh
Thermal correction to Enthalpy 0.363368 Eh
Thermal correction to Gibbs Free Energy 0.295291 Eh
Sum of electronic and zero-point Energies -827.004236 Eh
Sum of electronic and thermal Energies -826.985560 Eh
Sum of electronic and thermal Enthalpies -826.984616 Eh
Sum of electronic and thermal Free Energies -827.052693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0718 -0.5137 -1.8163 2.1706

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3790 -111.1172 -114.1984 -7.1915 7.2323 -2.6454

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