GENERAL INFO

Title: 000118087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 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: -1048.29334733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2613 1.0473 -5.2384 5.3484

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3016 -116.7558 -120.3151 12.5618 -10.2257 -0.8404

JOB |

Energies

Energy Value Units
SCF Done: -1048.29330219 Eh
Zero-point correction 0.281061 Eh
Thermal correction to Energy 0.301470 Eh
Thermal correction to Enthalpy 0.302415 Eh
Thermal correction to Gibbs Free Energy 0.229101 Eh
Sum of electronic and zero-point Energies -1048.012241 Eh
Sum of electronic and thermal Energies -1047.991832 Eh
Sum of electronic and thermal Enthalpies -1047.990888 Eh
Sum of electronic and thermal Free Energies -1048.064201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4414 1.7987 5.0175 5.3484

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4281 -113.6674 -123.9733 -12.8612 -8.1682 -1.5112

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