GENERAL INFO

Title: 000132682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1088.81632068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6330 2.8991 0.2942 3.9273

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9429 -113.2220 -131.6203 7.4216 -1.2111 -4.0969

JOB |

Energies

Energy Value Units
SCF Done: -1088.81627998 Eh
Zero-point correction 0.329210 Eh
Thermal correction to Energy 0.351000 Eh
Thermal correction to Enthalpy 0.351944 Eh
Thermal correction to Gibbs Free Energy 0.277618 Eh
Sum of electronic and zero-point Energies -1088.487070 Eh
Sum of electronic and thermal Energies -1088.465280 Eh
Sum of electronic and thermal Enthalpies -1088.464336 Eh
Sum of electronic and thermal Free Energies -1088.538662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4663 2.7522 -0.8095 3.7833

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.8358 -112.7221 -132.4654 -6.1814 1.4937 0.2489

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