GENERAL INFO

Title: 000148262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1166.14311132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1551 2.3020 -0.1786 3.1584

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0285 -118.2615 -144.8347 7.8072 -3.4632 2.5474

JOB |

Energies

Energy Value Units
SCF Done: -1166.14310076 Eh
Zero-point correction 0.365104 Eh
Thermal correction to Energy 0.387781 Eh
Thermal correction to Enthalpy 0.388725 Eh
Thermal correction to Gibbs Free Energy 0.313794 Eh
Sum of electronic and zero-point Energies -1165.777997 Eh
Sum of electronic and thermal Energies -1165.755319 Eh
Sum of electronic and thermal Enthalpies -1165.754375 Eh
Sum of electronic and thermal Free Energies -1165.829307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0277 2.3124 -0.2445 3.0852

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9120 -118.8187 -144.4887 6.8856 -3.0301 3.8787

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