GENERAL INFO

Title: 000188166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 23 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: -1319.33477188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -0.8579 -0.6896 1.1007

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4417 -155.5237 -156.0754 0.0114 -0.0008 4.7316

JOB |

Energies

Energy Value Units
SCF Done: -1319.33469211 Eh
Zero-point correction 0.411371 Eh
Thermal correction to Energy 0.435270 Eh
Thermal correction to Enthalpy 0.436214 Eh
Thermal correction to Gibbs Free Energy 0.357511 Eh
Sum of electronic and zero-point Energies -1318.923321 Eh
Sum of electronic and thermal Energies -1318.899423 Eh
Sum of electronic and thermal Enthalpies -1318.898478 Eh
Sum of electronic and thermal Free Energies -1318.977181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.9828 -0.4971 1.1014

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4383 -153.7392 -157.8671 0.0037 0.0001 4.2876

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