GENERAL INFO

Title: 000201123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 3 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: -935.525366138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1820 -2.3825 1.6118 3.1099

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5856 -134.1571 -131.9039 -10.5345 -5.9576 -4.6710

JOB |

Energies

Energy Value Units
SCF Done: -935.525282738 Eh
Zero-point correction 0.334852 Eh
Thermal correction to Energy 0.352737 Eh
Thermal correction to Enthalpy 0.353681 Eh
Thermal correction to Gibbs Free Energy 0.288080 Eh
Sum of electronic and zero-point Energies -935.190431 Eh
Sum of electronic and thermal Energies -935.172546 Eh
Sum of electronic and thermal Enthalpies -935.171602 Eh
Sum of electronic and thermal Free Energies -935.237202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8323 -2.2669 -1.9610 3.1108

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7072 -132.2729 -130.9808 13.9637 -4.3995 3.5804

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