GENERAL INFO

Title: 000264547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17NO3
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: -1013.35885103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7996 2.0502 1.0857 2.4539

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6430 -133.7014 -131.0646 12.5452 -3.6305 -7.2589

JOB |

Energies

Energy Value Units
SCF Done: -1013.35878702 Eh
Zero-point correction 0.313433 Eh
Thermal correction to Energy 0.333707 Eh
Thermal correction to Enthalpy 0.334651 Eh
Thermal correction to Gibbs Free Energy 0.261253 Eh
Sum of electronic and zero-point Energies -1013.045354 Eh
Sum of electronic and thermal Energies -1013.025080 Eh
Sum of electronic and thermal Enthalpies -1013.024136 Eh
Sum of electronic and thermal Free Energies -1013.097534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0568 2.0236 0.9002 2.4541

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6538 -138.7555 -130.3990 7.3550 -4.0140 -5.5968

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