GENERAL INFO

Title: 000290547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H19NO4
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: -1241.85629822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2332 -0.7571 0.6971 1.0553

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1947 -151.7582 -165.1879 -7.9608 0.6111 -1.1780

JOB |

Energies

Energy Value Units
SCF Done: -1241.85630325 Eh
Zero-point correction 0.366118 Eh
Thermal correction to Energy 0.386158 Eh
Thermal correction to Enthalpy 0.387102 Eh
Thermal correction to Gibbs Free Energy 0.317346 Eh
Sum of electronic and zero-point Energies -1241.490185 Eh
Sum of electronic and thermal Energies -1241.470145 Eh
Sum of electronic and thermal Enthalpies -1241.469201 Eh
Sum of electronic and thermal Free Energies -1241.538957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2415 -0.7569 0.6947 1.0554

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0091 -151.9686 -165.2321 -7.8539 0.6039 -1.0830

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