GENERAL INFO

Title: 000171501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 1 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: -980.979433276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7998 0.2406 -2.0927 2.7707

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8910 -131.5526 -127.1028 -7.7463 11.3019 -3.1440

JOB |

Energies

Energy Value Units
SCF Done: -980.979509993 Eh
Zero-point correction 0.404912 Eh
Thermal correction to Energy 0.426549 Eh
Thermal correction to Enthalpy 0.427493 Eh
Thermal correction to Gibbs Free Energy 0.352203 Eh
Sum of electronic and zero-point Energies -980.574598 Eh
Sum of electronic and thermal Energies -980.552961 Eh
Sum of electronic and thermal Enthalpies -980.552017 Eh
Sum of electronic and thermal Free Energies -980.627307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7591 -0.0142 -2.1400 2.7703

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8488 -130.2948 -127.5146 -7.0237 -11.4167 4.0720

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