GENERAL INFO

Title: 000287277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H25NO4
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: -1283.47955053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4977 2.4855 -1.3130 3.1851

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2338 -166.8500 -152.1355 3.8455 -0.6250 10.9362

JOB |

Energies

Energy Value Units
SCF Done: -1283.47966422 Eh
Zero-point correction 0.434117 Eh
Thermal correction to Energy 0.461525 Eh
Thermal correction to Enthalpy 0.462469 Eh
Thermal correction to Gibbs Free Energy 0.374558 Eh
Sum of electronic and zero-point Energies -1283.045548 Eh
Sum of electronic and thermal Energies -1283.018140 Eh
Sum of electronic and thermal Enthalpies -1283.017195 Eh
Sum of electronic and thermal Free Energies -1283.105107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0842 2.1898 1.0031 3.1852

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1677 -172.9832 -149.1244 -4.6417 3.7769 -6.9325

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