GENERAL INFO

Title: 000073391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1146.34293324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5336 4.4154 1.7925 7.3027

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3222 -105.0222 -150.4159 -17.1202 -8.1092 0.4065

JOB |

Energies

Energy Value Units
SCF Done: -1146.34294678 Eh
Zero-point correction 0.380641 Eh
Thermal correction to Energy 0.402492 Eh
Thermal correction to Enthalpy 0.403436 Eh
Thermal correction to Gibbs Free Energy 0.329962 Eh
Sum of electronic and zero-point Energies -1145.962306 Eh
Sum of electronic and thermal Energies -1145.940455 Eh
Sum of electronic and thermal Enthalpies -1145.939511 Eh
Sum of electronic and thermal Free Energies -1146.012985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2973 -4.4821 1.7416 7.9233

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4350 -104.7900 -150.5672 -16.1148 8.1840 -1.1986

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