GENERAL INFO

Title: 000215411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H29NO
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: -984.355515771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3989 -0.6787 1.0058 1.2772

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5981 -141.5966 -138.6173 4.6601 1.0679 -1.0511

JOB |

Energies

Energy Value Units
SCF Done: -984.355471883 Eh
Zero-point correction 0.454681 Eh
Thermal correction to Energy 0.478517 Eh
Thermal correction to Enthalpy 0.479461 Eh
Thermal correction to Gibbs Free Energy 0.399897 Eh
Sum of electronic and zero-point Energies -983.900791 Eh
Sum of electronic and thermal Energies -983.876955 Eh
Sum of electronic and thermal Enthalpies -983.876011 Eh
Sum of electronic and thermal Free Energies -983.955574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4157 -0.5919 -1.0534 1.2778

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6812 -141.8239 -138.4565 -4.8251 0.5424 0.8261

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