GENERAL INFO

Title: 000114396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 1 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: -905.853811687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8776 0.0182 -1.3215 2.2961

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1999 -130.3180 -124.8221 6.2690 7.1398 -0.8916

JOB |

Energies

Energy Value Units
SCF Done: -905.853865146 Eh
Zero-point correction 0.397484 Eh
Thermal correction to Energy 0.419138 Eh
Thermal correction to Enthalpy 0.420082 Eh
Thermal correction to Gibbs Free Energy 0.346441 Eh
Sum of electronic and zero-point Energies -905.456381 Eh
Sum of electronic and thermal Energies -905.434727 Eh
Sum of electronic and thermal Enthalpies -905.433783 Eh
Sum of electronic and thermal Free Energies -905.507425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7474 -0.4127 1.4320 2.2966

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3264 -127.2861 -125.5559 -6.4176 -7.0394 0.7026

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