GENERAL INFO

Title: 000286957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H29NO2
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: -1059.52443952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7859 0.5253 1.1399 2.1829

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2185 -144.3986 -165.8466 -0.5837 6.3847 -9.8074

JOB |

Energies

Energy Value Units
SCF Done: -1059.52456511 Eh
Zero-point correction 0.457980 Eh
Thermal correction to Energy 0.483545 Eh
Thermal correction to Enthalpy 0.484489 Eh
Thermal correction to Gibbs Free Energy 0.402902 Eh
Sum of electronic and zero-point Energies -1059.066586 Eh
Sum of electronic and thermal Energies -1059.041020 Eh
Sum of electronic and thermal Enthalpies -1059.040076 Eh
Sum of electronic and thermal Free Energies -1059.121663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6792 -0.9416 1.0310 2.1839

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1735 -150.8404 -158.5978 3.7436 -8.7297 13.4329

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