GENERAL INFO

Title: 000048953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 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: -941.759330495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2181 -1.7569 1.6241 2.6848

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5626 -111.5687 -128.5672 -0.1077 -1.8261 0.7357

JOB |

Energies

Energy Value Units
SCF Done: -941.759283926 Eh
Zero-point correction 0.375959 Eh
Thermal correction to Energy 0.397121 Eh
Thermal correction to Enthalpy 0.398065 Eh
Thermal correction to Gibbs Free Energy 0.322099 Eh
Sum of electronic and zero-point Energies -941.383325 Eh
Sum of electronic and thermal Energies -941.362163 Eh
Sum of electronic and thermal Enthalpies -941.361219 Eh
Sum of electronic and thermal Free Energies -941.437185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9296 -1.1229 -1.4914 2.6849

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4514 -113.7485 -129.0363 -4.7287 -1.2727 -1.3184

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