GENERAL INFO

Title: 000049692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1245.44387163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6298 -1.9019 -1.7499 3.0554

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5755 -189.5475 -167.1716 7.4291 4.6190 5.1321

JOB |

Energies

Energy Value Units
SCF Done: -1245.44388889 Eh
Zero-point correction 0.430502 Eh
Thermal correction to Energy 0.456175 Eh
Thermal correction to Enthalpy 0.457119 Eh
Thermal correction to Gibbs Free Energy 0.373423 Eh
Sum of electronic and zero-point Energies -1245.013387 Eh
Sum of electronic and thermal Energies -1244.987714 Eh
Sum of electronic and thermal Enthalpies -1244.986770 Eh
Sum of electronic and thermal Free Energies -1245.070465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0195 1.1334 -1.9932 3.0555

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3770 -177.0677 -167.3550 28.1321 -0.9333 -3.2211

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