GENERAL INFO

Title: 000170524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 O 3
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: -1016.86015246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7940 -2.2176 -0.3199 2.3771

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8212 -125.2320 -138.0399 13.2481 -2.1098 3.4465

JOB |

Energies

Energy Value Units
SCF Done: -1016.86011495 Eh
Zero-point correction 0.379450 Eh
Thermal correction to Energy 0.401957 Eh
Thermal correction to Enthalpy 0.402901 Eh
Thermal correction to Gibbs Free Energy 0.325633 Eh
Sum of electronic and zero-point Energies -1016.480665 Eh
Sum of electronic and thermal Energies -1016.458158 Eh
Sum of electronic and thermal Enthalpies -1016.457214 Eh
Sum of electronic and thermal Free Energies -1016.534482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8020 2.1855 -0.4817 2.3773

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9375 -125.8298 -137.4440 13.4416 1.0697 -4.4386

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