GENERAL INFO

Title: 000178091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 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: -1056.14404635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2577 -1.1895 1.0381 2.0185

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6548 -128.7122 -140.6155 -0.0063 -3.5920 -4.6530

JOB |

Energies

Energy Value Units
SCF Done: -1056.14397635 Eh
Zero-point correction 0.406536 Eh
Thermal correction to Energy 0.429616 Eh
Thermal correction to Enthalpy 0.430560 Eh
Thermal correction to Gibbs Free Energy 0.350556 Eh
Sum of electronic and zero-point Energies -1055.737440 Eh
Sum of electronic and thermal Energies -1055.714361 Eh
Sum of electronic and thermal Enthalpies -1055.713417 Eh
Sum of electronic and thermal Free Energies -1055.793420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4087 0.7485 -1.2362 2.0181

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6417 -129.5357 -139.0426 0.9552 5.4796 -4.4204

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