GENERAL INFO

Title: 000282957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO4
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: -935.076776848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2041 -6.1200 -2.1220 6.8421

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4953 -121.2031 -122.9732 2.9812 -20.8240 -4.3359

JOB |

Energies

Energy Value Units
SCF Done: -935.076730522 Eh
Zero-point correction 0.270439 Eh
Thermal correction to Energy 0.287520 Eh
Thermal correction to Enthalpy 0.288464 Eh
Thermal correction to Gibbs Free Energy 0.225203 Eh
Sum of electronic and zero-point Energies -934.806291 Eh
Sum of electronic and thermal Energies -934.789210 Eh
Sum of electronic and thermal Enthalpies -934.788266 Eh
Sum of electronic and thermal Free Energies -934.851527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5335 4.9743 -3.9561 6.8420

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5713 -119.1250 -127.6833 11.3662 16.2880 3.0646

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