GENERAL INFO

Title: 000200735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 2 O 2
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: -1074.34131425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7681 -0.4001 1.0459 3.9309

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8786 -146.3993 -156.1638 -15.7105 -8.2911 0.3536

JOB |

Energies

Energy Value Units
SCF Done: -1074.34131294 Eh
Zero-point correction 0.428859 Eh
Thermal correction to Energy 0.451328 Eh
Thermal correction to Enthalpy 0.452272 Eh
Thermal correction to Gibbs Free Energy 0.378481 Eh
Sum of electronic and zero-point Energies -1073.912454 Eh
Sum of electronic and thermal Energies -1073.889985 Eh
Sum of electronic and thermal Enthalpies -1073.889041 Eh
Sum of electronic and thermal Free Energies -1073.962832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7987 -0.4001 -0.9280 3.9308

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6180 -146.7836 -156.6850 15.9520 -7.2502 0.8611

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