GENERAL INFO

Title: 000068896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 N 2 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: -956.591925109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6746 0.4127 1.7070 2.4266

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6008 -127.8119 -132.8901 -3.5371 3.1364 3.4890

JOB |

Energies

Energy Value Units
SCF Done: -956.591933199 Eh
Zero-point correction 0.342753 Eh
Thermal correction to Energy 0.362531 Eh
Thermal correction to Enthalpy 0.363475 Eh
Thermal correction to Gibbs Free Energy 0.294316 Eh
Sum of electronic and zero-point Energies -956.249180 Eh
Sum of electronic and thermal Energies -956.229402 Eh
Sum of electronic and thermal Enthalpies -956.228458 Eh
Sum of electronic and thermal Free Energies -956.297617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6303 -0.3300 1.7668 2.4266

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7960 -128.2475 -132.8473 -3.4886 -2.6651 -3.5546

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