GENERAL INFO

Title: 000131961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 21 N 1 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: -1319.19699883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9799 0.6132 -1.1958 2.3929

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9597 -162.5239 -175.3540 18.3031 -13.5988 2.9289

JOB |

Energies

Energy Value Units
SCF Done: -1319.19698107 Eh
Zero-point correction 0.395870 Eh
Thermal correction to Energy 0.421915 Eh
Thermal correction to Enthalpy 0.422859 Eh
Thermal correction to Gibbs Free Energy 0.334968 Eh
Sum of electronic and zero-point Energies -1318.801111 Eh
Sum of electronic and thermal Energies -1318.775066 Eh
Sum of electronic and thermal Enthalpies -1318.774122 Eh
Sum of electronic and thermal Free Energies -1318.862014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8409 -0.9070 1.2324 2.3938

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2069 -168.9241 -175.5123 -15.5147 14.4852 4.6911

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