GENERAL INFO

Title: 000036303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 N 1 O 3
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: -1092.99283321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2172 4.2347 0.1909 5.3217

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2607 -145.2206 -150.1996 -19.0228 3.4101 2.1337

JOB |

Energies

Energy Value Units
SCF Done: -1092.99283875 Eh
Zero-point correction 0.393446 Eh
Thermal correction to Energy 0.415684 Eh
Thermal correction to Enthalpy 0.416628 Eh
Thermal correction to Gibbs Free Energy 0.338223 Eh
Sum of electronic and zero-point Energies -1092.599393 Eh
Sum of electronic and thermal Energies -1092.577155 Eh
Sum of electronic and thermal Enthalpies -1092.576211 Eh
Sum of electronic and thermal Free Energies -1092.654615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2535 -4.2080 0.1689 5.3217

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2852 -145.7530 -150.2573 -18.3399 -3.3541 -2.2497

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