GENERAL INFO

Title: 000170083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -979.820817715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0664 1.4789 -1.1091 2.1341

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2323 -127.5200 -145.7205 0.6366 4.4442 2.4804

JOB |

Energies

Energy Value Units
SCF Done: -979.820820231 Eh
Zero-point correction 0.381132 Eh
Thermal correction to Energy 0.403161 Eh
Thermal correction to Enthalpy 0.404106 Eh
Thermal correction to Gibbs Free Energy 0.327963 Eh
Sum of electronic and zero-point Energies -979.439688 Eh
Sum of electronic and thermal Energies -979.417659 Eh
Sum of electronic and thermal Enthalpies -979.416715 Eh
Sum of electronic and thermal Free Energies -979.492857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1023 -1.5397 0.9846 2.1343

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4607 -127.9332 -145.1684 -1.0055 -3.8983 3.7228

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