GENERAL INFO

Title: 000210480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 N 2 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: -1227.94309558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1064 3.9016 -2.3630 4.5626

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1465 -153.2685 -165.2414 20.3305 -22.9309 -8.8646

JOB |

Energies

Energy Value Units
SCF Done: -1227.94305315 Eh
Zero-point correction 0.485618 Eh
Thermal correction to Energy 0.513438 Eh
Thermal correction to Enthalpy 0.514382 Eh
Thermal correction to Gibbs Free Energy 0.421866 Eh
Sum of electronic and zero-point Energies -1227.457436 Eh
Sum of electronic and thermal Energies -1227.429615 Eh
Sum of electronic and thermal Enthalpies -1227.428671 Eh
Sum of electronic and thermal Free Energies -1227.521187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5496 4.1705 -1.7677 4.5628

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6570 -158.9279 -167.4927 23.4045 -20.4202 -3.7231

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