GENERAL INFO

Title: 000100110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 25 N 3 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: -1545.17706606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8539 4.9528 3.4951 6.1217

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.5462 -219.2056 -188.6715 19.5071 0.5193 -7.2176

JOB |

Energies

Energy Value Units
SCF Done: -1545.17698172 Eh
Zero-point correction 0.470655 Eh
Thermal correction to Energy 0.499917 Eh
Thermal correction to Enthalpy 0.500861 Eh
Thermal correction to Gibbs Free Energy 0.405238 Eh
Sum of electronic and zero-point Energies -1544.706327 Eh
Sum of electronic and thermal Energies -1544.677065 Eh
Sum of electronic and thermal Enthalpies -1544.676121 Eh
Sum of electronic and thermal Free Energies -1544.771743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9694 -5.6396 -2.1752 6.1217

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.2947 -227.6706 -187.0380 -5.7254 3.6994 2.6203

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