GENERAL INFO

Title: 000103793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 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: -907.037241887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9199 1.0963 0.1403 1.4380

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6390 -123.7968 -128.4162 -4.7856 0.6727 0.9345

JOB |

Energies

Energy Value Units
SCF Done: -907.037159618 Eh
Zero-point correction 0.419144 Eh
Thermal correction to Energy 0.441797 Eh
Thermal correction to Enthalpy 0.442741 Eh
Thermal correction to Gibbs Free Energy 0.363118 Eh
Sum of electronic and zero-point Energies -906.618016 Eh
Sum of electronic and thermal Energies -906.595363 Eh
Sum of electronic and thermal Enthalpies -906.594419 Eh
Sum of electronic and thermal Free Energies -906.674042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7802 1.1541 0.3573 1.4382

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7604 -125.5631 -127.9118 -5.2433 -0.5195 1.6148

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