GENERAL INFO

Title: 000048949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30020
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: -941.763526455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6830 -1.8136 -0.9184 2.6392

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0783 -114.8769 -136.9737 8.4091 -0.1595 -0.6661

JOB |

Energies

Energy Value Units
SCF Done: -941.763541298 Eh
Zero-point correction 0.376205 Eh
Thermal correction to Energy 0.397501 Eh
Thermal correction to Enthalpy 0.398445 Eh
Thermal correction to Gibbs Free Energy 0.322257 Eh
Sum of electronic and zero-point Energies -941.387337 Eh
Sum of electronic and thermal Energies -941.366040 Eh
Sum of electronic and thermal Enthalpies -941.365096 Eh
Sum of electronic and thermal Free Energies -941.441284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5745 1.9286 0.8759 2.6392

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9083 -116.2828 -136.9349 -8.2158 0.5501 -1.3236

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