GENERAL INFO

Title: 000103125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 23 N 1 O 5
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: -1395.55070415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4230 2.7605 -1.0871 3.2904

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0195 -205.4793 -179.0820 7.6074 0.1429 6.2680

JOB |

Energies

Energy Value Units
SCF Done: -1395.55071839 Eh
Zero-point correction 0.422874 Eh
Thermal correction to Energy 0.450946 Eh
Thermal correction to Enthalpy 0.451890 Eh
Thermal correction to Gibbs Free Energy 0.357939 Eh
Sum of electronic and zero-point Energies -1395.127844 Eh
Sum of electronic and thermal Energies -1395.099773 Eh
Sum of electronic and thermal Enthalpies -1395.098829 Eh
Sum of electronic and thermal Free Energies -1395.192780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5113 -2.6885 1.1465 3.2904

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3186 -205.0312 -179.5385 -8.8194 0.6838 7.0584

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