GENERAL INFO

Title: 000189699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116889
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: -1165.70522709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6092 -0.4127 -1.1176 1.3381

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2505 -140.8243 -144.0569 -1.1530 -3.7558 1.1562

JOB |

Energies

Energy Value Units
SCF Done: -1165.70522545 Eh
Zero-point correction 0.351179 Eh
Thermal correction to Energy 0.371175 Eh
Thermal correction to Enthalpy 0.372119 Eh
Thermal correction to Gibbs Free Energy 0.302487 Eh
Sum of electronic and zero-point Energies -1165.354046 Eh
Sum of electronic and thermal Energies -1165.334050 Eh
Sum of electronic and thermal Enthalpies -1165.333106 Eh
Sum of electronic and thermal Free Energies -1165.402738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6381 0.4241 -1.0972 1.3382

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0616 -140.8322 -144.3448 -1.2500 3.7210 -1.0004

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