GENERAL INFO

Title: 000239302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26N2O
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: -999.206860074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2352 2.0290 -1.2344 2.6770

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2235 -125.0075 -146.2223 1.7927 -7.6000 8.8153

JOB |

Energies

Energy Value Units
SCF Done: -999.206770282 Eh
Zero-point correction 0.424029 Eh
Thermal correction to Energy 0.445311 Eh
Thermal correction to Enthalpy 0.446256 Eh
Thermal correction to Gibbs Free Energy 0.369095 Eh
Sum of electronic and zero-point Energies -998.782741 Eh
Sum of electronic and thermal Energies -998.761459 Eh
Sum of electronic and thermal Enthalpies -998.760515 Eh
Sum of electronic and thermal Free Energies -998.837675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2949 0.5531 -1.2627 2.6771

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7644 -137.0971 -145.9670 -7.1518 9.6643 5.1600

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