GENERAL INFO

Title: 000034754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26953
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: -941.729293745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7461 -1.0313 -0.8953 1.5562

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4755 -112.1308 -137.5133 2.7387 0.6357 1.2749

JOB |

Energies

Energy Value Units
SCF Done: -941.729170837 Eh
Zero-point correction 0.376084 Eh
Thermal correction to Energy 0.397217 Eh
Thermal correction to Enthalpy 0.398161 Eh
Thermal correction to Gibbs Free Energy 0.323234 Eh
Sum of electronic and zero-point Energies -941.353087 Eh
Sum of electronic and thermal Energies -941.331954 Eh
Sum of electronic and thermal Enthalpies -941.331010 Eh
Sum of electronic and thermal Free Energies -941.405937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6741 1.0557 0.9237 1.5563

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1999 -112.6101 -137.4777 -3.4534 -0.7454 1.7162

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