GENERAL INFO

Title: 000162784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 2 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: -804.150558534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5782 -0.6340 2.8806 3.9175

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9140 -106.6262 -108.4076 -3.2118 0.4348 3.0890

JOB |

Energies

Energy Value Units
SCF Done: -804.150552675 Eh
Zero-point correction 0.304404 Eh
Thermal correction to Energy 0.321601 Eh
Thermal correction to Enthalpy 0.322545 Eh
Thermal correction to Gibbs Free Energy 0.259781 Eh
Sum of electronic and zero-point Energies -803.846149 Eh
Sum of electronic and thermal Energies -803.828951 Eh
Sum of electronic and thermal Enthalpies -803.828007 Eh
Sum of electronic and thermal Free Energies -803.890771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6443 0.3546 2.8684 3.9174

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9153 -106.3784 -109.1585 -2.7323 -0.1783 -3.2158

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