GENERAL INFO

Title: 000059687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 1 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: -749.079669031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3008 -0.5655 -3.0051 3.3230

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8747 -92.4481 -104.8812 -11.3351 -7.4498 -2.9174

JOB |

Energies

Energy Value Units
SCF Done: -749.079587947 Eh
Zero-point correction 0.301730 Eh
Thermal correction to Energy 0.318268 Eh
Thermal correction to Enthalpy 0.319212 Eh
Thermal correction to Gibbs Free Energy 0.255238 Eh
Sum of electronic and zero-point Energies -748.777858 Eh
Sum of electronic and thermal Energies -748.761320 Eh
Sum of electronic and thermal Enthalpies -748.760376 Eh
Sum of electronic and thermal Free Energies -748.824350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1729 0.6246 3.0461 3.3234

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7043 -93.8082 -104.2813 11.6388 6.5879 -3.5234

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