GENERAL INFO

Title: 000151117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 25 N 3 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: -1506.11231419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1768 -0.6270 -2.9074 7.7688

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.4614 -180.9888 -197.0401 -3.4957 -18.8448 -3.1181

JOB |

Energies

Energy Value Units
SCF Done: -1506.11231786 Eh
Zero-point correction 0.451872 Eh
Thermal correction to Energy 0.482381 Eh
Thermal correction to Enthalpy 0.483326 Eh
Thermal correction to Gibbs Free Energy 0.390044 Eh
Sum of electronic and zero-point Energies -1505.660446 Eh
Sum of electronic and thermal Energies -1505.629936 Eh
Sum of electronic and thermal Enthalpies -1505.628992 Eh
Sum of electronic and thermal Free Energies -1505.722274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1645 1.1086 2.7908 7.7684

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.9282 -181.4152 -195.9717 3.7459 18.2281 -4.1475

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