GENERAL INFO

Title: 000133405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 25 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: -1396.74359150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0330 -1.4532 -2.4445 3.0256

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6889 -168.1430 -181.5851 20.3115 5.7310 -10.2968

JOB |

Energies

Energy Value Units
SCF Done: -1396.74356323 Eh
Zero-point correction 0.442660 Eh
Thermal correction to Energy 0.472047 Eh
Thermal correction to Enthalpy 0.472991 Eh
Thermal correction to Gibbs Free Energy 0.375622 Eh
Sum of electronic and zero-point Energies -1396.300904 Eh
Sum of electronic and thermal Energies -1396.271516 Eh
Sum of electronic and thermal Enthalpies -1396.270572 Eh
Sum of electronic and thermal Free Energies -1396.367941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2319 -1.1337 2.5203 3.0257

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7354 -169.3154 -183.8321 -14.7599 3.5870 9.9867

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