GENERAL INFO

Title: 000177807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 23 N 3 O 3
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: -1278.52054517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2465 -1.1291 0.2399 1.1804

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5705 -167.1071 -175.2968 12.3314 1.9985 -8.9736

JOB |

Energies

Energy Value Units
SCF Done: -1278.52061324 Eh
Zero-point correction 0.415295 Eh
Thermal correction to Energy 0.440608 Eh
Thermal correction to Enthalpy 0.441552 Eh
Thermal correction to Gibbs Free Energy 0.356689 Eh
Sum of electronic and zero-point Energies -1278.105318 Eh
Sum of electronic and thermal Energies -1278.080005 Eh
Sum of electronic and thermal Enthalpies -1278.079061 Eh
Sum of electronic and thermal Free Energies -1278.163924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2547 1.1151 -0.2923 1.1805

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5481 -167.9836 -174.3984 -12.0541 -1.7277 -9.2639

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