GENERAL INFO

Title: 000018262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15655
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: -1056.11995739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9135 0.8709 1.0455 1.6389

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6014 -142.7901 -134.3909 -5.9621 -1.0304 -1.9500

JOB |

Energies

Energy Value Units
SCF Done: -1056.11999206 Eh
Zero-point correction 0.404809 Eh
Thermal correction to Energy 0.428694 Eh
Thermal correction to Enthalpy 0.429638 Eh
Thermal correction to Gibbs Free Energy 0.349189 Eh
Sum of electronic and zero-point Energies -1055.715183 Eh
Sum of electronic and thermal Energies -1055.691298 Eh
Sum of electronic and thermal Enthalpies -1055.690354 Eh
Sum of electronic and thermal Free Energies -1055.770803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9803 0.6119 -1.1623 1.6391

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4377 -142.1917 -135.3236 4.6563 -1.4547 3.4535

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