GENERAL INFO

Title: 000018260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15719
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: -1016.88145599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7392 -0.9222 1.1035 1.6169

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8914 -137.2433 -125.7159 -5.5120 3.9340 -0.5646

JOB |

Energies

Energy Value Units
SCF Done: -1016.88142258 Eh
Zero-point correction 0.377522 Eh
Thermal correction to Energy 0.401147 Eh
Thermal correction to Enthalpy 0.402092 Eh
Thermal correction to Gibbs Free Energy 0.320870 Eh
Sum of electronic and zero-point Energies -1016.503901 Eh
Sum of electronic and thermal Energies -1016.480275 Eh
Sum of electronic and thermal Enthalpies -1016.479331 Eh
Sum of electronic and thermal Free Energies -1016.560553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8799 0.7490 -1.1286 1.6153

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9655 -137.8144 -125.9792 3.3077 -3.7186 0.8267

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