GENERAL INFO

Title: 000019104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1057.09121781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3370 0.2003 -1.6022 4.6278

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6603 -136.6824 -153.7465 11.7476 -2.3242 -5.8321

JOB |

Energies

Energy Value Units
SCF Done: -1057.09122075 Eh
Zero-point correction 0.415116 Eh
Thermal correction to Energy 0.438578 Eh
Thermal correction to Enthalpy 0.439522 Eh
Thermal correction to Gibbs Free Energy 0.358689 Eh
Sum of electronic and zero-point Energies -1056.676105 Eh
Sum of electronic and thermal Energies -1056.652643 Eh
Sum of electronic and thermal Enthalpies -1056.651699 Eh
Sum of electronic and thermal Free Energies -1056.732532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3430 0.8660 1.3408 4.6270

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0012 -135.4019 -155.6141 -11.2068 1.1142 -1.4822

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