GENERAL INFO

Title: 000003753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1165.76733973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4724 2.8868 -2.2588 3.9501

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1102 -139.9025 -152.5833 3.0617 -2.7579 4.4263

JOB |

Energies

Energy Value Units
SCF Done: -1165.76737257 Eh
Zero-point correction 0.350555 Eh
Thermal correction to Energy 0.373551 Eh
Thermal correction to Enthalpy 0.374495 Eh
Thermal correction to Gibbs Free Energy 0.296464 Eh
Sum of electronic and zero-point Energies -1165.416817 Eh
Sum of electronic and thermal Energies -1165.393822 Eh
Sum of electronic and thermal Enthalpies -1165.392878 Eh
Sum of electronic and thermal Free Energies -1165.470909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4591 3.3507 1.4995 3.9503

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1712 -142.9436 -149.8164 -3.8146 -2.3682 -6.7340

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