GENERAL INFO

Title: 000289541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21NO4
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: -1166.90593089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0616 3.1840 -0.9143 3.3133

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0607 -128.3073 -160.5671 6.3480 3.2949 0.1088

JOB |

Energies

Energy Value Units
SCF Done: -1166.90592281 Eh
Zero-point correction 0.372193 Eh
Thermal correction to Energy 0.395285 Eh
Thermal correction to Enthalpy 0.396229 Eh
Thermal correction to Gibbs Free Energy 0.316805 Eh
Sum of electronic and zero-point Energies -1166.533730 Eh
Sum of electronic and thermal Energies -1166.510638 Eh
Sum of electronic and thermal Enthalpies -1166.509694 Eh
Sum of electronic and thermal Free Energies -1166.589118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5999 2.9401 -1.4068 3.3141

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4482 -131.2561 -158.0837 8.0109 5.3421 -5.1362

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