GENERAL INFO

Title: 000003981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 3 O 1
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: -1015.24534782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3375 -3.5482 -1.7221 3.9584

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1324 -138.2422 -148.4054 2.7120 6.3327 -4.1309

JOB |

Energies

Energy Value Units
SCF Done: -1015.24532569 Eh
Zero-point correction 0.411622 Eh
Thermal correction to Energy 0.434216 Eh
Thermal correction to Enthalpy 0.435160 Eh
Thermal correction to Gibbs Free Energy 0.358669 Eh
Sum of electronic and zero-point Energies -1014.833704 Eh
Sum of electronic and thermal Energies -1014.811110 Eh
Sum of electronic and thermal Enthalpies -1014.810166 Eh
Sum of electronic and thermal Free Energies -1014.886657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3145 3.6330 1.5392 3.9581

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2172 -138.9458 -148.0732 -2.5981 -5.4124 -4.6412

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