GENERAL INFO

Title: 000215873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H31NO3
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: -1173.91285880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5465 0.4876 -4.2694 4.9950

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2405 -153.9983 -165.3049 -8.7201 14.3341 6.8952

JOB |

Energies

Energy Value Units
SCF Done: -1173.91284643 Eh
Zero-point correction 0.497057 Eh
Thermal correction to Energy 0.522191 Eh
Thermal correction to Enthalpy 0.523135 Eh
Thermal correction to Gibbs Free Energy 0.441051 Eh
Sum of electronic and zero-point Energies -1173.415789 Eh
Sum of electronic and thermal Energies -1173.390655 Eh
Sum of electronic and thermal Enthalpies -1173.389711 Eh
Sum of electronic and thermal Free Energies -1173.471796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5756 -0.7622 -4.2112 4.9949

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7452 -155.1163 -164.7403 -9.5593 -13.5831 -7.4512

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