GENERAL INFO

Title: 000112184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -1149.48994938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7150 -2.2954 -1.0500 2.6235

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0188 -141.2152 -143.4097 16.3794 -15.1437 18.8478

JOB |

Energies

Energy Value Units
SCF Done: -1149.48999653 Eh
Zero-point correction 0.429551 Eh
Thermal correction to Energy 0.454818 Eh
Thermal correction to Enthalpy 0.455762 Eh
Thermal correction to Gibbs Free Energy 0.371448 Eh
Sum of electronic and zero-point Energies -1149.060446 Eh
Sum of electronic and thermal Energies -1149.035178 Eh
Sum of electronic and thermal Enthalpies -1149.034234 Eh
Sum of electronic and thermal Free Energies -1149.118548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1502 -2.4665 -0.8826 2.6240

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0113 -142.8240 -142.2001 21.1253 -11.1728 17.5049

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