GENERAL INFO

Title: 000292157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21NO5
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: -1242.10021663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0925 1.9709 -1.8065 2.6751

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1541 -144.5061 -158.6126 -3.5368 13.7829 -4.1920

JOB |

Energies

Energy Value Units
SCF Done: -1242.10014995 Eh
Zero-point correction 0.375669 Eh
Thermal correction to Energy 0.401230 Eh
Thermal correction to Enthalpy 0.402175 Eh
Thermal correction to Gibbs Free Energy 0.317724 Eh
Sum of electronic and zero-point Energies -1241.724481 Eh
Sum of electronic and thermal Energies -1241.698920 Eh
Sum of electronic and thermal Enthalpies -1241.697975 Eh
Sum of electronic and thermal Free Energies -1241.782426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0777 -1.3791 2.2911 2.6753

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6119 -148.1050 -156.2224 -2.0399 -13.9667 -5.8461

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