GENERAL INFO

Title: 000157655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 25 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: -1321.59805461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2519 1.8543 1.5112 3.2853

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2557 -158.0495 -169.9475 -12.5934 -1.5841 -5.1712

JOB |

Energies

Energy Value Units
SCF Done: -1321.59798833 Eh
Zero-point correction 0.437451 Eh
Thermal correction to Energy 0.465795 Eh
Thermal correction to Enthalpy 0.466739 Eh
Thermal correction to Gibbs Free Energy 0.376242 Eh
Sum of electronic and zero-point Energies -1321.160538 Eh
Sum of electronic and thermal Energies -1321.132194 Eh
Sum of electronic and thermal Enthalpies -1321.131250 Eh
Sum of electronic and thermal Free Energies -1321.221747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3114 1.7954 -1.4941 3.2861

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0307 -157.3644 -171.0932 11.7250 -1.3303 5.3814

Report data Creative Commons License
This HTML file Creative Commons License