GENERAL INFO

Title: 000123700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 N 2 O 4
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: -1298.36656390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4946 2.2162 0.3016 5.0203

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3119 -127.7153 -171.3380 5.9099 2.7072 -2.3749

JOB |

Energies

Energy Value Units
SCF Done: -1298.36650236 Eh
Zero-point correction 0.400914 Eh
Thermal correction to Energy 0.426537 Eh
Thermal correction to Enthalpy 0.427481 Eh
Thermal correction to Gibbs Free Energy 0.343174 Eh
Sum of electronic and zero-point Energies -1297.965588 Eh
Sum of electronic and thermal Energies -1297.939965 Eh
Sum of electronic and thermal Enthalpies -1297.939021 Eh
Sum of electronic and thermal Free Energies -1298.023328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8285 1.1879 -0.6905 5.0202

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7186 -126.3271 -171.9133 1.6848 2.6258 1.7854

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