GENERAL INFO

Title: 000150376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -728.041763142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0424 -1.0687 -2.9202 3.1100

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0178 -95.1153 -99.5019 11.5039 13.0227 -7.4809

JOB |

Energies

Energy Value Units
SCF Done: -728.041763930 Eh
Zero-point correction 0.295240 Eh
Thermal correction to Energy 0.310700 Eh
Thermal correction to Enthalpy 0.311644 Eh
Thermal correction to Gibbs Free Energy 0.251838 Eh
Sum of electronic and zero-point Energies -727.746524 Eh
Sum of electronic and thermal Energies -727.731064 Eh
Sum of electronic and thermal Enthalpies -727.730120 Eh
Sum of electronic and thermal Free Energies -727.789926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0258 1.0901 -2.9127 3.1101

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2405 -94.1008 -99.2167 10.4937 -12.7109 6.7817

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