GENERAL INFO

Title: 000209518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122874
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: -941.741623432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2588 0.4479 2.0867 2.4778

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6167 -128.4701 -123.6322 10.2655 -9.9416 1.7114

JOB |

Energies

Energy Value Units
SCF Done: -941.741597576 Eh
Zero-point correction 0.376813 Eh
Thermal correction to Energy 0.397511 Eh
Thermal correction to Enthalpy 0.398456 Eh
Thermal correction to Gibbs Free Energy 0.326383 Eh
Sum of electronic and zero-point Energies -941.364785 Eh
Sum of electronic and thermal Energies -941.344086 Eh
Sum of electronic and thermal Enthalpies -941.343142 Eh
Sum of electronic and thermal Free Energies -941.415215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2401 -0.1565 -2.1397 2.4780

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2140 -131.6015 -124.1359 -8.7064 8.9770 2.7661

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